HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12192",
"results": [
{
"id": "mp-1411405",
"created_at": "2022-09-04T14:48:18.731292Z",
"structure_string": "Mg2 Bi3 O8\n1.0\n3.333266 5.728839 0.000000\n-3.333266 5.728839 0.000000\n0.000000 2.297071 5.132311\nMg Bi O\n2 3 8\ndirect\n0.713005 0.713005 0.855720 Mg\n0.286995 0.286995 0.144280 Mg\n0.000000 0.000000 0.000000 Bi\n0.732380 0.267620 0.500000 Bi\n0.267620 0.732380 0.500000 Bi\n0.388487 0.388487 0.406109 O\n0.611513 0.611513 0.593891 O\n0.882099 0.882099 0.473443 O\n0.117901 0.117901 0.526557 O\n0.372383 0.881005 0.088819 O\n0.881005 0.372383 0.088819 O\n0.118995 0.627617 0.911181 O\n0.627617 0.118995 0.911181 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 6.8073880292328575,
"density_atomic": 0.06632294490323168,
"volume": 196.01059661882653,
"volume_molar": 9.080026179155025,
"formula_full": "Mg2 Bi3 O8",
"formula_reduced": "Mg2Bi3O8",
"formula_anonymous": "A2B3C8",
"energy": -77.22352726,
"energy_per_atom": -5.940271327692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72752726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.369000Z",
"spacegroup": 12
},
{
"id": "mp-561147",
"created_at": "2022-09-04T14:48:18.733181Z",
"structure_string": "Ba8 Bi4 Ru4 O24\n1.0\n3.067375 -5.312849 0.000000\n3.067375 5.312849 0.000000\n0.000000 0.000000 20.600019\nBa Bi Ru O\n8 4 4 24\ndirect\n0.666667 0.333333 0.644565 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.144565 Ba\n0.333333 0.666667 0.355435 Ba\n0.666667 0.333333 0.855435 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.438868 Bi\n0.333333 0.666667 0.561132 Bi\n0.666667 0.333333 0.061132 Bi\n0.333333 0.666667 0.938868 Bi\n0.000000 0.000000 0.683341 Ru\n0.000000 0.000000 0.316659 Ru\n0.000000 0.000000 0.816659 Ru\n0.000000 0.000000 0.183341 Ru\n0.158353 0.841647 0.636605 O\n0.847574 0.695149 0.750000 O\n0.158353 0.316705 0.863395 O\n0.841647 0.158353 0.363395 O\n0.158353 0.316705 0.636605 O\n0.500000 0.000000 0.000000 O\n0.683295 0.841647 0.636605 O\n0.152426 0.304851 0.250000 O\n0.152426 0.847574 0.250000 O\n0.841647 0.683295 0.136605 O\n0.304851 0.152426 0.750000 O\n0.316705 0.158353 0.136605 O\n0.500000 0.000000 0.500000 O\n0.695149 0.847574 0.250000 O\n0.316705 0.158353 0.363395 O\n0.841647 0.158353 0.136605 O\n0.841647 0.683295 0.363395 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.683295 0.841647 0.863395 O\n0.847574 0.152426 0.750000 O\n0.000000 0.500000 0.000000 O\n0.158353 0.841647 0.863395 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Ru",
"O"
],
"chemical_system": "Ba-Bi-O-Ru",
"density": 6.734004261215104,
"density_atomic": 0.05957554560460551,
"volume": 671.4164275636576,
"volume_molar": 10.108410588411726,
"formula_full": "Ba8 Bi4 Ru4 O24",
"formula_reduced": "Ba2BiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -274.43920158,
"energy_per_atom": -6.860980039499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.95120158,
"band_gap": 0.2069,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5636593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.272000Z",
"spacegroup": 194
},
{
"id": "mp-11606",
"created_at": "2022-09-04T14:48:18.742323Z",
"structure_string": "K2 Ho4 Cu2 S8\n1.0\n1.971152 -6.736670 0.000000\n1.971152 6.736670 0.000000\n0.000000 0.000000 13.695234\nK Ho Cu S\n2 4 2 8\ndirect\n0.109678 0.890322 0.250000 K\n0.890322 0.109678 0.750000 K\n0.634187 0.365813 0.936664 Ho\n0.365813 0.634187 0.436664 Ho\n0.634187 0.365813 0.563336 Ho\n0.365813 0.634187 0.063336 Ho\n0.162859 0.837141 0.750000 Cu\n0.837141 0.162859 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.737378 0.262622 0.110364 S\n0.262622 0.737378 0.889636 S\n0.568857 0.431143 0.750000 S\n0.737378 0.262622 0.389636 S\n0.431143 0.568857 0.250000 S\n0.262622 0.737378 0.610364 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Ho",
"Cu",
"S"
],
"chemical_system": "Cu-Ho-K-S",
"density": 5.120296432981557,
"density_atomic": 0.04399011944362543,
"volume": 363.7180394680321,
"volume_molar": 13.68975769142328,
"formula_full": "K2 Ho4 Cu2 S8",
"formula_reduced": "KHo2CuS4",
"formula_anonymous": "ABC2D4",
"energy": -92.3906608,
"energy_per_atom": -5.7744163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.3666608,
"band_gap": 1.036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.135000Z",
"spacegroup": 63
},
{
"id": "mp-1192818",
"created_at": "2022-09-04T14:48:18.746614Z",
"structure_string": "Ce6 Mg23 Sn1\n1.0\n0.000000 7.243743 7.243743\n7.243743 0.000000 7.243743\n7.243743 7.243743 0.000000\nCe Mg Sn\n6 23 1\ndirect\n0.782435 0.782435 0.217565 Ce\n0.217565 0.782435 0.217565 Ce\n0.782435 0.217565 0.217565 Ce\n0.217565 0.217565 0.782435 Ce\n0.782435 0.217565 0.782435 Ce\n0.217565 0.782435 0.782435 Ce\n0.830893 0.830893 0.507322 Mg\n0.830893 0.507322 0.830893 Mg\n0.507322 0.830893 0.830893 Mg\n0.830893 0.830893 0.830893 Mg\n0.169107 0.169107 0.492678 Mg\n0.169107 0.492678 0.169107 Mg\n0.492678 0.169107 0.169107 Mg\n0.169107 0.169107 0.169107 Mg\n0.621377 0.621377 0.135870 Mg\n0.621377 0.135870 0.621377 Mg\n0.135870 0.621377 0.621377 Mg\n0.621377 0.621377 0.621377 Mg\n0.378623 0.378623 0.864130 Mg\n0.378623 0.864130 0.378623 Mg\n0.864130 0.378623 0.378623 Mg\n0.378623 0.378623 0.378623 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sn"
],
"chemical_system": "Ce-Mg-Sn",
"density": 3.3168222828374687,
"density_atomic": 0.03946409593265862,
"volume": 760.1846511622078,
"volume_molar": 15.259796576301046,
"formula_full": "Ce6 Mg23 Sn1",
"formula_reduced": "Ce6Mg23Sn",
"formula_anonymous": "AB6C23",
"energy": -77.70552971,
"energy_per_atom": -2.5901843236666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.70552971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0726225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:58.016000Z",
"spacegroup": 225
},
{
"id": "mp-757997",
"created_at": "2022-09-04T14:48:18.715532Z",
"structure_string": "Li4 Sn4 P16 O48\n1.0\n5.036694 -5.892268 0.000000\n5.036694 5.892268 0.000000\n0.000000 0.000000 17.769348\nLi Sn P O\n4 4 16 48\ndirect\n0.192602 0.099236 0.645973 Li\n0.900764 0.807398 0.854027 Li\n0.807398 0.900764 0.145973 Li\n0.099236 0.192602 0.354027 Li\n0.571147 0.978110 0.869935 Sn\n0.021890 0.428853 0.630065 Sn\n0.428853 0.021890 0.369935 Sn\n0.978110 0.571147 0.130065 Sn\n0.036336 0.752938 0.345655 P\n0.247062 0.963664 0.154345 P\n0.303176 0.782638 0.010458 P\n0.217362 0.696824 0.489542 P\n0.361694 0.638306 0.750000 P\n0.274299 0.327919 0.190266 P\n0.672081 0.725701 0.309734 P\n0.350850 0.350850 0.500000 P\n0.649150 0.649150 0.000000 P\n0.327919 0.274299 0.809734 P\n0.725701 0.672081 0.690266 P\n0.638306 0.361694 0.250000 P\n0.782638 0.303176 0.989542 P\n0.696824 0.217362 0.510458 P\n0.752938 0.036336 0.654345 P\n0.963664 0.247062 0.845655 P\n0.056846 0.877580 0.146046 O\n0.122420 0.943154 0.353954 O\n0.051830 0.648987 0.277024 O\n0.351013 0.948170 0.222976 O\n0.123359 0.678045 0.018024 O\n0.321955 0.876641 0.481976 O\n0.098761 0.644232 0.416429 O\n0.355768 0.901239 0.083571 O\n0.102797 0.664165 0.558449 O\n0.335835 0.897203 0.941551 O\n0.388749 0.806803 0.793884 O\n0.193197 0.611251 0.706116 O\n0.219373 0.480003 0.147841 O\n0.519997 0.780627 0.352159 O\n0.443892 0.648085 0.012364 O\n0.351915 0.556108 0.487636 O\n0.757969 0.833504 0.631888 O\n0.166496 0.242031 0.868112 O\n0.514637 0.625444 0.690619 O\n0.374556 0.485363 0.809381 O\n0.708864 0.745910 0.928350 O\n0.254090 0.291136 0.571650 O\n0.719831 0.798003 0.234217 O\n0.201997 0.280169 0.265783 O\n0.280169 0.201997 0.734217 O\n0.798003 0.719831 0.765783 O\n0.291136 0.254090 0.428350 O\n0.745910 0.708864 0.071650 O\n0.625444 0.514637 0.309381 O\n0.485363 0.374556 0.190619 O\n0.242031 0.166496 0.131888 O\n0.833504 0.757969 0.368112 O\n0.648085 0.443892 0.987636 O\n0.556108 0.351915 0.512364 O\n0.780627 0.519997 0.647841 O\n0.480003 0.219373 0.852159 O\n0.806803 0.388749 0.206116 O\n0.611251 0.193197 0.293884 O\n0.664165 0.102797 0.441551 O\n0.897203 0.335835 0.058449 O\n0.644232 0.098761 0.583571 O\n0.901239 0.355768 0.916429 O\n0.876641 0.321955 0.518024 O\n0.678045 0.123359 0.981976 O\n0.648987 0.051830 0.722976 O\n0.948170 0.351013 0.777024 O\n0.943154 0.122420 0.646046 O\n0.877580 0.056846 0.853954 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 2.7806636670289673,
"density_atomic": 0.06826576316731163,
"volume": 1054.7014588196455,
"volume_molar": 8.821612006651733,
"formula_full": "Li4 Sn4 P16 O48",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.64347337,
"energy_per_atom": -7.300603796805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.66747337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0523533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.566000Z",
"spacegroup": 20
},
{
"id": "mp-1199586",
"created_at": "2022-09-04T14:48:18.864025Z",
"structure_string": "K4 Si28 H248 C100 O24\n1.0\n10.758323 0.000000 -0.096855\n0.000000 20.344946 0.000000\n-0.055889 0.000000 21.986583\nK Si H C O\n4 28 248 100 24\ndirect\n0.037329 0.968813 0.754371 K\n0.962671 0.468813 0.745629 K\n0.962671 0.031187 0.245629 K\n0.037329 0.531187 0.254371 K\n0.128721 0.800296 0.831431 Si\n0.871279 0.300296 0.668569 Si\n0.871279 0.199704 0.168569 Si\n0.128721 0.699704 0.331431 Si\n0.335323 0.759528 0.831660 Si\n0.664677 0.259528 0.668340 Si\n0.664677 0.240472 0.168340 Si\n0.335323 0.740472 0.331660 Si\n0.121273 0.757229 0.931557 Si\n0.878727 0.257229 0.568443 Si\n0.878727 0.242771 0.068443 Si\n0.121273 0.742771 0.431557 Si\n0.342223 0.754140 0.940454 Si\n0.657777 0.254140 0.559546 Si\n0.657777 0.245860 0.059546 Si\n0.342223 0.745860 0.440454 Si\n0.996782 0.734588 0.768540 Si\n0.003218 0.234588 0.731460 Si\n0.003218 0.265412 0.231460 Si\n0.996782 0.765412 0.268540 Si\n0.435692 0.659679 0.984529 Si\n0.564308 0.159679 0.515471 Si\n0.564308 0.340321 0.015471 Si\n0.435692 0.840321 0.484529 Si\n0.424447 0.850282 0.986155 Si\n0.575553 0.350282 0.513845 Si\n0.575553 0.149718 0.013845 Si\n0.424447 0.649718 0.486155 Si\n0.609197 0.925795 0.716385 H\n0.390803 0.425795 0.783615 H\n0.390803 0.074205 0.283615 H\n0.609197 0.574205 0.216385 H\n0.680103 0.003773 0.700072 H\n0.319897 0.503773 0.799928 H\n0.319897 0.996227 0.299928 H\n0.680103 0.496227 0.200072 H\n0.703349 0.923581 0.615889 H\n0.296651 0.423581 0.884111 H\n0.296651 0.076419 0.384111 H\n0.703349 0.576419 0.115889 H\n0.784703 0.868045 0.665819 H\n0.215297 0.368045 0.834181 H\n0.215297 0.131955 0.334181 H\n0.784703 0.631955 0.165819 H\n0.970045 0.880785 0.599292 H\n0.029955 0.380785 0.900708 H\n0.029955 0.119215 0.400708 H\n0.970045 0.619215 0.099292 H\n0.880312 0.936046 0.552802 H\n0.119688 0.436046 0.947198 H\n0.119688 0.063954 0.447198 H\n0.880312 0.563954 0.052802 H\n0.023866 0.027370 0.577400 H\n0.976134 0.527370 0.922600 H\n0.976134 0.972630 0.422600 H\n0.023866 0.472630 0.077400 H\n0.099735 0.959539 0.540988 H\n0.900265 0.459539 0.959012 H\n0.900265 0.040461 0.459012 H\n0.099735 0.540461 0.040988 H\n0.295214 0.996834 0.584423 H\n0.704786 0.496834 0.915577 H\n0.704786 0.003166 0.415577 H\n0.295214 0.503166 0.084423 H\n0.211714 0.063404 0.618530 H\n0.788286 0.563404 0.881470 H\n0.788286 0.936596 0.381470 H\n0.211714 0.436596 0.118530 H\n0.414966 0.034873 0.670085 H\n0.585034 0.534873 0.829915 H\n0.585034 0.965127 0.329915 H\n0.414966 0.465127 0.170085 H\n0.351551 0.956228 0.690244 H\n0.648449 0.456228 0.809756 H\n0.648449 0.043772 0.309756 H\n0.351551 0.543772 0.190244 H\n0.372164 0.989959 0.797794 H\n0.627836 0.489959 0.702206 H\n0.627836 0.010041 0.202206 H\n0.372164 0.510041 0.297794 H\n0.429181 0.068841 0.774108 H\n0.570819 0.568841 0.725892 H\n0.570819 0.931159 0.225892 H\n0.429181 0.431159 0.274108 H\n0.241187 0.122194 0.819502 H\n0.758813 0.622194 0.680498 H\n0.758813 0.877806 0.180498 H\n0.241187 0.377806 0.319502 H\n0.334122 0.077748 0.874441 H\n0.665878 0.577748 0.625559 H\n0.665878 0.922252 0.125559 H\n0.334122 0.422252 0.374441 H\n0.154412 0.062240 0.938678 H\n0.845588 0.562240 0.561322 H\n0.845588 0.937760 0.061322 H\n0.154412 0.437760 0.438678 H\n0.059502 0.107477 0.885359 H\n0.940498 0.607477 0.614641 H\n0.940498 0.892523 0.114641 H\n0.059502 0.392523 0.385359 H\n0.941536 0.027957 0.950597 H\n0.058464 0.527957 0.549403 H\n0.058464 0.972043 0.049403 H\n0.941536 0.472043 0.450597 H\n0.028118 0.961402 0.917519 H\n0.971882 0.461402 0.582481 H\n0.971882 0.038598 0.082481 H\n0.028118 0.538598 0.417519 H\n0.835704 0.917534 0.875554 H\n0.164296 0.417534 0.624446 H\n0.164296 0.082466 0.124446 H\n0.835704 0.582466 0.375554 H\n0.753192 0.984217 0.910196 H\n0.246808 0.484217 0.589804 H\n0.246808 0.015783 0.089804 H\n0.753192 0.515783 0.410196 H\n0.691321 0.024840 0.805924 H\n0.308679 0.524840 0.694076 H\n0.308679 0.975160 0.194076 H\n0.691321 0.475160 0.305924 H\n0.629748 0.945493 0.825380 H\n0.370252 0.445493 0.674620 H\n0.370252 0.054507 0.174620 H\n0.629748 0.554507 0.325380 H\n0.440170 0.814519 0.744490 H\n0.559830 0.314519 0.755510 H\n0.559830 0.185481 0.255510 H\n0.440170 0.685481 0.244490 H\n0.438669 0.866952 0.809467 H\n0.561331 0.366952 0.690533 H\n0.561331 0.133048 0.190533 H\n0.438669 0.633048 0.309467 H\n0.549496 0.801323 0.805028 H\n0.450504 0.301323 0.694972 H\n0.450504 0.198677 0.194972 H\n0.549496 0.698677 0.305028 H\n0.467894 0.661922 0.803965 H\n0.532106 0.161922 0.696035 H\n0.532106 0.338078 0.196035 H\n0.467894 0.838078 0.303965 H\n0.307631 0.638922 0.814935 H\n0.692369 0.138922 0.685065 H\n0.692369 0.361078 0.185065 H\n0.307631 0.861078 0.314935 H\n0.352448 0.678773 0.746745 H\n0.647552 0.178773 0.753255 H\n0.647552 0.321227 0.253255 H\n0.352448 0.821227 0.246745 H\n0.050445 0.788955 0.036507 H\n0.949555 0.288955 0.463493 H\n0.949555 0.211045 0.963493 H\n0.050445 0.711045 0.536507 H\n0.075549 0.859872 0.990263 H\n0.924451 0.359872 0.509737 H\n0.924451 0.140128 0.009737 H\n0.075549 0.640128 0.490263 H\n0.938224 0.811823 0.979861 H\n0.061776 0.311823 0.520139 H\n0.061776 0.188177 0.020139 H\n0.938224 0.688177 0.479861 H\n0.950017 0.674424 0.931059 H\n0.049983 0.174424 0.568941 H\n0.049983 0.325576 0.068942 H\n0.950017 0.825576 0.431059 H\n0.094541 0.636979 0.912442 H\n0.905459 0.136979 0.587558 H\n0.905459 0.363021 0.087558 H\n0.094541 0.863021 0.412442 H\n0.059694 0.655960 0.990295 H\n0.940306 0.155960 0.509705 H\n0.940306 0.344040 0.009705 H\n0.059694 0.844040 0.490295 H\n0.943843 0.733138 0.657090 H\n0.056157 0.233138 0.842910 H\n0.056157 0.266862 0.342910 H\n0.943843 0.766862 0.157090 H\n0.000169 0.812265 0.679067 H\n0.999831 0.312265 0.820933 H\n0.999831 0.187735 0.320933 H\n0.000169 0.687735 0.179067 H\n0.106127 0.746211 0.669451 H\n0.893873 0.246211 0.830549 H\n0.893873 0.253789 0.330549 H\n0.106127 0.753789 0.169451 H\n0.813018 0.733864 0.838470 H\n0.186982 0.233864 0.661530 H\n0.186982 0.266136 0.161530 H\n0.813018 0.766136 0.338470 H\n0.800818 0.799711 0.785462 H\n0.199182 0.299711 0.714538 H\n0.199182 0.200289 0.214538 H\n0.800818 0.700289 0.285462 H\n0.767190 0.717544 0.761846 H\n0.232810 0.217544 0.738154 H\n0.232810 0.282456 0.238154 H\n0.767190 0.782456 0.261846 H\n0.108699 0.628442 0.742368 H\n0.891301 0.128442 0.757632 H\n0.891301 0.371558 0.257632 H\n0.108699 0.871558 0.242368 H\n0.031681 0.620706 0.816315 H\n0.968319 0.120706 0.683685 H\n0.968319 0.379294 0.183685 H\n0.031681 0.879294 0.316315 H\n0.647350 0.609527 0.987386 H\n0.352650 0.109527 0.512614 H\n0.352650 0.390473 0.012614 H\n0.647350 0.890473 0.487386 H\n0.635163 0.665252 0.925070 H\n0.364837 0.165252 0.574930 H\n0.364837 0.334748 0.074930 H\n0.635163 0.834748 0.425070 H\n0.657150 0.695637 0.000200 H\n0.342850 0.195637 0.499800 H\n0.342850 0.304363 0.999800 H\n0.657150 0.804363 0.500200 H\n0.460251 0.609248 0.087328 H\n0.539749 0.109248 0.412672 H\n0.539749 0.390752 0.912672 H\n0.460251 0.890752 0.587328 H\n0.448677 0.696053 0.093753 H\n0.551323 0.196053 0.406247 H\n0.551323 0.303947 0.906247 H\n0.448677 0.803947 0.593753 H\n0.312468 0.648336 0.081483 H\n0.687532 0.148336 0.418517 H\n0.687532 0.351664 0.918517 H\n0.312468 0.851664 0.581483 H\n0.277148 0.571211 0.960786 H\n0.722852 0.071211 0.539214 H\n0.722852 0.428789 0.039214 H\n0.277148 0.928789 0.460786 H\n0.388025 0.577027 0.901732 H\n0.611975 0.077027 0.598268 H\n0.611975 0.422973 0.098268 H\n0.388025 0.922973 0.401732 H\n0.429713 0.538918 0.972013 H\n0.570287 0.038918 0.527987 H\n0.570287 0.461082 0.027987 H\n0.429713 0.961082 0.472013 H\n0.418348 0.906724 0.086739 H\n0.581652 0.406724 0.413261 H\n0.581652 0.093276 0.913261 H\n0.418348 0.593276 0.586739 H\n0.281557 0.858581 0.076384 H\n0.718443 0.358581 0.423616 H\n0.718443 0.141419 0.923616 H\n0.281557 0.641419 0.576384 H\n0.424074 0.820197 0.097319 H\n0.575926 0.320197 0.402681 H\n0.575926 0.179803 0.902681 H\n0.424074 0.679803 0.597319 H\n0.642670 0.819076 0.015464 H\n0.357330 0.319076 0.484536 H\n0.357330 0.180924 0.984536 H\n0.642670 0.680924 0.515464 H\n0.634495 0.839855 0.936965 H\n0.365505 0.339855 0.563035 H\n0.365505 0.160145 0.063035 H\n0.634495 0.660145 0.436965 H\n0.634215 0.902934 0.993187 H\n0.365785 0.402934 0.506813 H\n0.365785 0.097066 0.006813 H\n0.634215 0.597066 0.493187 H\n0.394191 0.930901 0.900040 H\n0.605809 0.430901 0.599960 H\n0.605809 0.069099 0.099960 H\n0.394191 0.569099 0.400040 H\n0.266632 0.933920 0.950067 H\n0.733368 0.433920 0.549933 H\n0.733368 0.066080 0.049933 H\n0.266632 0.566080 0.450067 H\n0.411253 0.970456 0.971988 H\n0.588747 0.470456 0.528012 H\n0.588747 0.029544 0.028012 H\n0.411253 0.529544 0.471988 H\n0.698911 0.951296 0.709619 C\n0.301089 0.451296 0.790381 C\n0.301089 0.048704 0.290381 C\n0.698911 0.548704 0.209619 C\n0.764922 0.920388 0.656541 C\n0.235078 0.420388 0.843459 C\n0.235078 0.079612 0.343459 C\n0.764922 0.579612 0.156541 C\n0.941596 0.932569 0.593545 C\n0.058404 0.432569 0.906455 C\n0.058404 0.067431 0.406455 C\n0.941596 0.567431 0.093545 C\n0.053465 0.975737 0.583173 C\n0.946535 0.475737 0.916827 C\n0.946535 0.024263 0.416827 C\n0.053465 0.524263 0.083173 C\n0.243160 0.012256 0.625149 C\n0.756840 0.512256 0.874851 C\n0.756840 0.987744 0.374851 C\n0.243160 0.487744 0.125149 C\n0.327978 0.008055 0.680165 C\n0.672022 0.508055 0.819835 C\n0.672022 0.991945 0.319835 C\n0.327978 0.491945 0.180165 C\n0.344111 0.040133 0.783662 C\n0.655889 0.540133 0.716338 C\n0.655889 0.959867 0.216338 C\n0.344111 0.459867 0.283662 C\n0.272465 0.072798 0.833979 C\n0.727535 0.572798 0.666021 C\n0.727535 0.927202 0.166021 C\n0.272465 0.427202 0.333979 C\n0.096229 0.058246 0.896931 C\n0.903771 0.558246 0.603069 C\n0.903771 0.941754 0.103069 C\n0.096229 0.441754 0.396931 C\n0.990924 0.011440 0.909442 C\n0.009076 0.511440 0.590558 C\n0.009076 0.988560 0.090558 C\n0.990924 0.488560 0.409442 C\n0.803423 0.968606 0.868918 C\n0.196577 0.468606 0.631082 C\n0.196577 0.031394 0.131082 C\n0.803423 0.531394 0.368918 C\n0.715768 0.972948 0.814996 C\n0.284232 0.472948 0.685004 C\n0.284232 0.027052 0.185004 C\n0.715768 0.527052 0.314996 C\n0.453347 0.816193 0.794366 C\n0.546653 0.316193 0.705634 C\n0.546653 0.183807 0.205634 C\n0.453347 0.683807 0.294366 C\n0.370052 0.676111 0.796196 C\n0.629948 0.176111 0.703804 C\n0.629948 0.323889 0.203804 C\n0.370052 0.823889 0.296196 C\n0.038612 0.809604 0.990504 C\n0.961388 0.309604 0.509496 C\n0.961388 0.190396 0.009496 C\n0.038612 0.690396 0.490504 C\n0.049885 0.672410 0.942707 C\n0.950115 0.172410 0.557293 C\n0.950115 0.327590 0.057293 C\n0.049885 0.827590 0.442707 C\n0.012795 0.759206 0.685640 C\n0.987205 0.259206 0.814360 C\n0.987205 0.240794 0.314360 C\n0.012795 0.740794 0.185640 C\n0.828475 0.748013 0.790816 C\n0.171525 0.248013 0.709184 C\n0.171525 0.251987 0.209184 C\n0.828475 0.751987 0.290816 C\n0.041093 0.648438 0.773970 C\n0.958907 0.148438 0.726030 C\n0.958907 0.351562 0.226030 C\n0.041093 0.851562 0.273970 C\n0.610191 0.657632 0.972946 C\n0.389809 0.157632 0.527054 C\n0.389809 0.342368 0.027054 C\n0.610191 0.842368 0.472946 C\n0.411152 0.652987 0.069700 C\n0.588848 0.152987 0.430300 C\n0.588848 0.347013 0.930300 C\n0.411152 0.847013 0.569700 C\n0.375897 0.579411 0.951214 C\n0.624103 0.079411 0.548786 C\n0.624103 0.420589 0.048786 C\n0.375897 0.920589 0.451214 C\n0.382609 0.859401 0.069396 C\n0.617391 0.359401 0.430604 C\n0.617391 0.140599 0.930604 C\n0.382609 0.640599 0.569396 C\n0.600585 0.853077 0.982362 C\n0.399415 0.353077 0.517638 C\n0.399415 0.146923 0.017638 C\n0.600585 0.646923 0.482362 C\n0.368053 0.928468 0.948130 C\n0.631947 0.428468 0.551870 C\n0.631947 0.071532 0.051870 C\n0.368053 0.571532 0.448130 C\n0.774595 0.945120 0.763083 O\n0.225405 0.445120 0.736917 O\n0.225405 0.054880 0.236917 O\n0.774595 0.554880 0.263083 O\n0.877840 0.955430 0.646114 O\n0.122160 0.455430 0.853886 O\n0.122160 0.044570 0.353886 O\n0.877840 0.544570 0.146114 O\n0.138188 0.970235 0.633435 O\n0.861812 0.470235 0.866565 O\n0.861812 0.029765 0.366565 O\n0.138188 0.529765 0.133435 O\n0.266862 0.037196 0.730555 O\n0.733138 0.537196 0.769445 O\n0.733138 0.962804 0.269445 O\n0.266862 0.462804 0.230555 O\n0.167985 0.032668 0.848160 O\n0.832015 0.532668 0.651840 O\n0.832015 0.967332 0.151840 O\n0.167985 0.467332 0.348160 O\n0.906818 0.010984 0.858730 O\n0.093182 0.510984 0.641270 O\n0.093182 0.989016 0.141270 O\n0.906818 0.489016 0.358730 O\n",
"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
},
{
"id": "mp-1215744",
"created_at": "2022-09-04T14:48:18.865558Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n8.261566 -1.735369 0.000000\n8.261566 1.735369 0.000000\n7.897046 0.000000 2.983562\nYb Ga Co O\n1 1 1 4\ndirect\n0.998767 0.998767 0.998767 Yb\n0.785308 0.785308 0.785308 Ga\n0.213700 0.213700 0.213700 Co\n0.712328 0.712328 0.712328 O\n0.284837 0.284837 0.284837 O\n0.867171 0.867171 0.867171 O\n0.133088 0.133088 0.133088 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Yb",
"Ga",
"Co",
"O"
],
"chemical_system": "Co-Ga-O-Yb",
"density": 7.098186635614581,
"density_atomic": 0.08182363431306192,
"volume": 85.54985437603027,
"volume_molar": 7.359903786427946,
"formula_full": "Yb1 Ga1 Co1 O4",
"formula_reduced": "YbGaCoO4",
"formula_anonymous": "ABCD4",
"energy": -47.517823060000005,
"energy_per_atom": -6.788260437142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.13182306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0103495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.043000Z",
"spacegroup": 160
},
{
"id": "mp-753302",
"created_at": "2022-09-04T14:48:18.883737Z",
"structure_string": "Co6 O8 F4\n1.0\n3.072139 3.437967 0.000000\n-3.072139 3.437967 0.000000\n0.000000 0.102922 8.781644\nCo O F\n6 8 4\ndirect\n0.001245 0.001245 0.825723 Co\n0.000000 0.000000 0.500000 Co\n0.998755 0.998755 0.174277 Co\n0.464024 0.464024 0.665847 Co\n0.500000 0.500000 0.000000 Co\n0.535976 0.535976 0.334153 Co\n0.820971 0.820971 0.339882 O\n0.309242 0.690758 0.500000 O\n0.297608 0.686084 0.830217 O\n0.313916 0.702392 0.169783 O\n0.702392 0.313916 0.169783 O\n0.686084 0.297608 0.830217 O\n0.690758 0.309242 0.500000 O\n0.179029 0.179029 0.660118 O\n0.792467 0.792467 0.661608 F\n0.810838 0.810838 0.992899 F\n0.189162 0.189162 0.007101 F\n0.207533 0.207533 0.338392 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.991305065538186,
"density_atomic": 0.09703404074885509,
"volume": 185.50191109311692,
"volume_molar": 6.206214554731974,
"formula_full": "Co6 O8 F4",
"formula_reduced": "Co3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -115.01633945,
"energy_per_atom": -6.389796636111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.84433945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.422625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.273000Z",
"spacegroup": 12
},
{
"id": "mp-756029",
"created_at": "2022-09-04T14:48:18.930585Z",
"structure_string": "Zr8 N8 O4\n1.0\n5.529361 0.000000 0.000000\n2.731980 4.861368 0.000000\n2.686171 1.463523 9.865191\nZr N O\n8 8 4\ndirect\n0.692199 0.688110 0.962031 Zr\n0.830429 0.816593 0.537788 Zr\n0.412007 0.442246 0.712785 Zr\n0.920843 0.952772 0.212721 Zr\n0.086987 0.066255 0.787944 Zr\n0.565603 0.579693 0.286918 Zr\n0.200910 0.168623 0.463673 Zr\n0.319653 0.309085 0.037486 Zr\n0.084051 0.675339 0.873559 N\n0.417759 0.828803 0.621589 N\n0.383869 0.074157 0.874503 N\n0.112043 0.424652 0.628101 N\n0.169850 0.867332 0.376780 N\n0.620947 0.919671 0.124944 N\n0.577490 0.173199 0.369861 N\n0.921225 0.326697 0.121380 N\n0.679522 0.373169 0.875935 O\n0.812459 0.129140 0.625436 O\n0.872934 0.564259 0.378816 O\n0.319218 0.620204 0.127750 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.672352152505406,
"density_atomic": 0.07542078610179202,
"volume": 265.178885473388,
"volume_molar": 7.984722874503309,
"formula_full": "Zr8 N8 O4",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -200.06526852,
"energy_per_atom": -10.003263426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.42926852,
"band_gap": 1.7227,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.279000Z",
"spacegroup": 1
},
{
"id": "mp-27855",
"created_at": "2022-09-04T14:48:18.987543Z",
"structure_string": "H6 I6 N4\n1.0\n7.733189 0.000000 0.000000\n0.000000 6.325220 0.000000\n0.000000 1.142101 7.310278\nH I N\n6 6 4\ndirect\n0.357819 0.936672 0.710792 H\n0.857819 0.063328 0.289208 H\n0.642181 0.063328 0.289208 H\n0.142181 0.936672 0.710792 H\n0.750000 0.885343 0.189113 H\n0.250000 0.114657 0.810887 H\n0.750000 0.851225 0.752992 I\n0.250000 0.148775 0.247008 I\n0.750000 0.303149 0.924353 I\n0.250000 0.696851 0.075647 I\n0.500000 0.500000 0.500000 I\n0.000000 0.500000 0.500000 I\n0.250000 0.462293 0.330278 N\n0.750000 0.537707 0.669722 N\n0.250000 0.960195 0.785493 N\n0.750000 0.039805 0.214507 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"H",
"I",
"N"
],
"chemical_system": "H-I-N",
"density": 3.8242406414185077,
"density_atomic": 0.04474575390584083,
"volume": 357.57582794713977,
"volume_molar": 13.458574801695109,
"formula_full": "H6 I6 N4",
"formula_reduced": "H3I3N2",
"formula_anonymous": "A2B3C3",
"energy": -62.6376749,
"energy_per_atom": -3.91485468125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.1936749,
"band_gap": 0.8348999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.008000Z",
"spacegroup": 11
},
{
"id": "mp-1224481",
"created_at": "2022-09-04T14:48:19.029966Z",
"structure_string": "Hf4 Al4 Cu4\n1.0\n2.621274 -4.439325 0.000000\n2.621274 4.439325 0.000000\n0.000000 0.000000 8.325312\nHf Al Cu\n4 4 4\ndirect\n0.666955 0.333045 0.303782 Hf\n0.334943 0.665057 0.181643 Hf\n0.334943 0.665057 0.818357 Hf\n0.666955 0.333045 0.696218 Hf\n0.004598 0.995402 0.238149 Al\n0.004598 0.995402 0.761851 Al\n0.652463 0.833493 0.500000 Al\n0.166507 0.347537 0.500000 Al\n0.165647 0.834353 0.500000 Cu\n0.346212 0.172848 0.000000 Cu\n0.827152 0.653788 0.000000 Cu\n0.828879 0.171121 0.000000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Hf",
"density": 9.222099620691058,
"density_atomic": 0.06193289366197831,
"volume": 193.75810317364537,
"volume_molar": 9.72365475585246,
"formula_full": "Hf4 Al4 Cu4",
"formula_reduced": "HfAlCu",
"formula_anonymous": "ABC",
"energy": -75.2032142,
"energy_per_atom": -6.266934516666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.2032142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3457255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.697000Z",
"spacegroup": 38
},
{
"id": "mp-1025269",
"created_at": "2022-09-04T14:48:19.033543Z",
"structure_string": "Ti2 Co1 S4\n1.0\n1.691426 6.272007 0.000000\n-1.691426 6.272007 0.000000\n0.000000 2.669002 5.176609\nTi Co S\n2 1 4\ndirect\n0.743625 0.743625 0.264863 Ti\n0.256375 0.256375 0.735137 Ti\n0.000000 0.000000 0.000000 Co\n0.885382 0.885382 0.443657 S\n0.114618 0.114618 0.556343 S\n0.620178 0.620178 0.040322 S\n0.379822 0.379822 0.959678 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Co",
"S"
],
"chemical_system": "Co-S-Ti",
"density": 4.277488948393651,
"density_atomic": 0.06373282140244964,
"volume": 109.83351820873487,
"volume_molar": 9.449041525986063,
"formula_full": "Ti2 Co1 S4",
"formula_reduced": "Ti2CoS4",
"formula_anonymous": "AB2C4",
"energy": -49.37877104,
"energy_per_atom": -7.054110148571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.36677104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0142652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.758000Z",
"spacegroup": 12
}
]
}