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_theoretical&page=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12136",
"results": [
{
"id": "mp-1225683",
"created_at": "2022-09-04T14:40:03.843849Z",
"structure_string": "Dy1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.675844\n-4.232213 4.192339 2.337922\n-4.232213 -4.192339 -2.337922\nDy Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.367745 0.367745 Cr\n0.000000 0.632255 0.632255 Cr\n0.725884 0.774116 0.225884 Fe\n0.274116 0.225884 0.774116 Fe\n0.500000 0.771786 0.771786 Fe\n0.500000 0.228214 0.228214 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640696 0.359304 0.640696 Fe\n0.359304 0.640696 0.359304 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"Fe"
],
"chemical_system": "Cr-Dy-Fe",
"density": 8.255791168486727,
"density_atomic": 0.07834827394533248,
"volume": 165.92579957882356,
"volume_molar": 7.686373236763263,
"formula_full": "Dy1 Cr2 Fe10",
"formula_reduced": "Dy(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.56276407,
"energy_per_atom": -8.350981851538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.56276407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1244368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.694000Z",
"spacegroup": 71
},
{
"id": "mp-1046702",
"created_at": "2022-09-04T14:40:03.847665Z",
"structure_string": "Mg2 Cr2 S2 F10\n1.0\n4.073830 -0.437267 -5.232084\n3.500712 -6.906677 -0.847921\n0.550758 -0.770837 -10.105554\nMg Cr S F\n2 2 2 10\ndirect\n0.442746 0.260240 0.690901 Mg\n0.460670 0.715995 0.358075 Mg\n0.490039 0.477049 0.971061 Cr\n0.470743 0.978099 0.015182 Cr\n0.260225 0.447440 0.323730 S\n0.847906 0.702448 0.551976 S\n0.576048 0.876609 0.154488 F\n0.674403 0.437274 0.196340 F\n0.378534 0.073106 0.867395 F\n0.503403 0.425077 0.761546 F\n0.915238 0.581398 0.239768 F\n0.040184 0.832727 0.690826 F\n0.047405 0.377460 0.749308 F\n0.917097 0.132162 0.348676 F\n0.377764 0.754223 0.045309 F\n0.584326 0.195821 0.967432 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"S",
"F"
],
"chemical_system": "Cr-F-Mg-S",
"density": 2.5913408686109807,
"density_atomic": 0.06139088925591302,
"volume": 260.6249916547498,
"volume_molar": 9.809502408242054,
"formula_full": "Mg2 Cr2 S2 F10",
"formula_reduced": "MgCrSF5",
"formula_anonymous": "ABCD5",
"energy": -93.42695824,
"energy_per_atom": -5.83918489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.80895824,
"band_gap": 1.088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0044677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.556000Z",
"spacegroup": 1
},
{
"id": "mp-1094506",
"created_at": "2022-09-04T14:40:03.841212Z",
"structure_string": "Mg2 Ti4\n1.0\n1.475508 -7.960140 0.000000\n1.475508 7.960140 0.000000\n0.000000 0.000000 4.799702\nMg Ti\n2 4\ndirect\n0.782318 0.217682 0.250000 Mg\n0.217682 0.782318 0.750000 Mg\n0.099642 0.900358 0.250000 Ti\n0.450063 0.549937 0.250000 Ti\n0.549937 0.450063 0.750000 Ti\n0.900358 0.099642 0.750000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.535858832267576,
"density_atomic": 0.05321630370820267,
"volume": 112.74740224160233,
"volume_molar": 11.316345443721145,
"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
"formula_anonymous": "AB2",
"energy": -34.19670208,
"energy_per_atom": -5.699450346666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.19670208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0979098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.973000Z",
"spacegroup": 63
},
{
"id": "mp-863081",
"created_at": "2022-09-04T14:40:03.866068Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.445562 4.941153 0.000000\n-4.445562 4.941153 0.000000\n0.000000 0.874123 5.059077\nLi Cr Fe O\n6 3 3 12\ndirect\n0.835173 0.665697 0.250339 Li\n0.500228 0.000473 0.244816 Li\n0.999527 0.499772 0.755184 Li\n0.664357 0.832200 0.750358 Li\n0.167800 0.335643 0.249642 Li\n0.334303 0.164827 0.749661 Li\n0.580516 0.419484 0.000000 Cr\n0.414881 0.585119 0.500000 Cr\n0.085784 0.914216 0.500000 Cr\n0.250059 0.749941 0.000000 Fe\n0.919428 0.080572 0.000000 Fe\n0.750344 0.249656 0.500000 Fe\n0.974333 0.800583 0.870720 O\n0.524909 0.697113 0.128259 O\n0.634222 0.137743 0.872212 O\n0.302887 0.475091 0.871741 O\n0.862257 0.365778 0.127788 O\n0.803265 0.966619 0.372365 O\n0.138816 0.639543 0.363989 O\n0.199417 0.025667 0.129280 O\n0.695168 0.531308 0.630444 O\n0.468692 0.304832 0.369556 O\n0.360457 0.861184 0.636011 O\n0.033381 0.196735 0.627635 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.162693219785381,
"density_atomic": 0.10798289913362703,
"volume": 222.25741476250235,
"volume_molar": 5.576939319389546,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.17573442999998,
"energy_per_atom": -7.382322267916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.16673443,
"band_gap": 1.6659000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0020031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.151000Z",
"spacegroup": 5
},
{
"id": "mp-867665",
"created_at": "2022-09-04T14:40:03.867174Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n10.504655 -0.000002 -0.022966\n-0.000001 4.689793 -0.000005\n-0.658826 -0.000006 5.571343\nLi V O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000001 Li\n0.500001 0.500002 0.999999 Li\n0.999999 0.499999 0.500005 V\n0.247320 0.983425 0.730882 V\n0.252682 0.483424 0.269109 V\n0.499996 0.999998 0.499998 V\n0.747321 0.516575 0.730885 V\n0.752682 0.016576 0.269125 V\n0.171731 0.685549 0.517989 O\n0.328271 0.185561 0.482010 O\n0.671727 0.814449 0.517989 O\n0.828272 0.314452 0.482012 O\n0.076002 0.196048 0.721696 F\n0.075226 0.295968 0.225575 F\n0.181384 0.786438 0.019345 F\n0.318618 0.286433 0.980652 F\n0.424774 0.795972 0.774415 F\n0.424002 0.696055 0.278307 F\n0.576000 0.303948 0.721687 F\n0.575225 0.204029 0.225580 F\n0.681380 0.713570 0.019352 F\n0.818616 0.213554 0.980657 F\n0.924773 0.704029 0.774418 F\n0.924000 0.803945 0.278314 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.7005748358800807,
"density_atomic": 0.08746376554616436,
"volume": 274.3993452618105,
"volume_molar": 6.885297840076924,
"formula_full": "Li2 V6 O4 F12",
"formula_reduced": "LiV3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -174.32072691,
"energy_per_atom": -7.26336362125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.82872691,
"band_gap": 1.4935000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.621000Z",
"spacegroup": 14
},
{
"id": "mp-675218",
"created_at": "2022-09-04T14:40:03.905012Z",
"structure_string": "Ba22 W8 O46\n1.0\n10.799225 0.178209 6.372859\n3.777198 10.101725 6.354834\n-0.000110 -0.029412 12.746259\nBa W O\n22 8 46\ndirect\n0.237037 0.229340 0.231667 Ba\n0.126931 0.618789 0.155194 Ba\n0.132108 0.153556 0.611883 Ba\n0.218047 0.267149 0.787869 Ba\n0.138366 0.630924 0.565368 Ba\n0.268185 0.811299 0.208937 Ba\n0.596562 0.154322 0.156583 Ba\n0.344642 0.378077 0.371926 Ba\n0.126852 0.770094 0.776216 Ba\n0.621004 0.149092 0.564922 Ba\n0.625046 0.532814 0.173223 Ba\n0.356294 0.862866 0.430622 Ba\n0.361018 0.423773 0.866003 Ba\n0.996860 0.165325 0.178410 Ba\n0.375176 0.861590 0.836631 Ba\n0.712862 0.194458 0.795978 Ba\n0.840736 0.369037 0.441234 Ba\n0.733266 0.755514 0.209869 Ba\n0.618399 0.628016 0.621286 Ba\n0.830460 0.396024 0.866786 Ba\n0.845289 0.855579 0.383163 Ba\n0.758707 0.771806 0.775711 Ba\n0.976461 0.012233 0.007558 W\n0.988544 0.001413 0.506947 W\n0.984642 0.505218 0.500139 W\n0.462853 0.030228 0.989640 W\n0.485799 0.006070 0.501967 W\n0.475935 0.513624 0.999117 W\n0.483262 0.505995 0.514635 W\n0.952518 0.513008 0.039239 W\n0.100075 0.396642 0.379812 O\n0.406288 0.951407 0.174659 O\n0.122940 0.395678 0.583009 O\n0.083628 0.628743 0.382021 O\n0.367000 0.397260 0.115433 O\n0.354231 0.115342 0.407438 O\n0.368351 0.615249 0.121090 O\n0.361109 0.105702 0.628851 O\n0.598696 0.389488 0.098316 O\n0.565434 0.141928 0.389585 O\n0.393236 0.597565 0.386003 O\n0.387835 0.383123 0.617593 O\n0.335298 0.624194 0.621589 O\n0.625552 0.389927 0.413284 O\n0.100049 0.925211 0.888575 O\n0.504689 0.151783 0.001876 O\n0.573618 0.633606 0.422811 O\n0.578632 0.413940 0.640383 O\n0.875009 0.402123 0.055267 O\n0.876221 0.023810 0.427050 O\n0.342814 0.628208 0.909200 O\n0.397501 0.875492 0.612757 O\n0.800908 0.666992 0.991790 O\n0.835604 0.122528 0.597367 O\n0.855541 0.508485 0.210871 O\n0.600129 0.908933 0.377782 O\n0.580305 0.415238 0.877909 O\n0.035295 0.624055 0.008870 O\n0.108934 0.352821 0.068482 O\n0.107382 0.983366 0.578256 O\n0.032514 0.157479 0.364962 O\n0.351723 0.981305 0.974285 O\n0.580510 0.629379 0.889736 O\n0.611237 0.904136 0.596871 O\n0.893611 0.377121 0.621361 O\n0.861649 0.609849 0.400170 O\n0.825828 0.144458 0.953658 O\n0.865937 0.907473 0.127067 O\n0.587581 0.036389 0.821540 O\n0.867595 0.617119 0.608753 O\n0.034236 0.157078 0.936777 O\n0.040156 0.943703 0.145825 O\n0.002211 0.510949 0.786670 O\n0.961056 0.842584 0.651091 O\n0.140411 0.883994 0.407825 O\n0.069938 0.528935 0.841561 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.2759373378038275,
"density_atomic": 0.054943579736763296,
"volume": 1383.2371382447009,
"volume_molar": 10.960590461801537,
"formula_full": "Ba22 W8 O46",
"formula_reduced": "Ba11W4O23",
"formula_anonymous": "A4B11C23",
"energy": -577.62294205,
"energy_per_atom": -7.6003018690789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.72894205,
"band_gap": 0.9446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.087000Z",
"spacegroup": 1
},
{
"id": "mp-1227961",
"created_at": "2022-09-04T14:40:03.946852Z",
"structure_string": "Ca12 Hf8 Al4 Fe4 Si4 O48\n1.0\n-6.336982 6.336982 6.258147\n6.336982 -6.336982 6.258147\n6.336982 6.336982 -6.258147\nCa Hf Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499832 0.375000 0.624832 Ca\n0.750168 0.875000 0.375168 Ca\n0.625000 0.750928 0.625928 Ca\n0.125000 0.999072 0.374072 Ca\n0.499012 0.999012 0.500000 Ca\n0.750988 0.750988 0.000000 Ca\n0.249072 0.875000 0.874072 Ca\n0.000928 0.375000 0.125928 Ca\n0.125000 0.500168 0.875168 Ca\n0.625000 0.249832 0.124832 Ca\n0.249012 0.249012 0.000000 Ca\n0.000988 0.500988 0.500000 Ca\n0.876800 0.627487 0.751852 Hf\n0.374365 0.122513 0.749313 Hf\n0.373200 0.625052 0.250687 Hf\n0.875635 0.124948 0.248148 Hf\n0.374948 0.625635 0.748148 Hf\n0.875052 0.123200 0.750687 Hf\n0.372513 0.124365 0.249313 Hf\n0.877487 0.626800 0.251852 Hf\n0.999521 0.875000 0.624521 Al\n0.250479 0.375000 0.375479 Al\n0.125000 0.749521 0.124521 Al\n0.625000 0.000479 0.875479 Al\n0.750767 0.375000 0.875767 Fe\n0.499233 0.875000 0.124233 Fe\n0.625000 0.500767 0.375767 Fe\n0.125000 0.249233 0.624233 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.750425 0.532178 0.835948 O\n0.553770 0.217822 0.718246 O\n0.499575 0.835523 0.281754 O\n0.696230 0.914477 0.164052 O\n0.578825 0.653298 0.376613 O\n0.671175 0.547788 0.574473 O\n0.276685 0.202212 0.623387 O\n0.973315 0.096702 0.425527 O\n0.286568 0.924286 0.548241 O\n0.376045 0.738327 0.451759 O\n0.873955 0.825714 0.862282 O\n0.963432 0.011673 0.137718 O\n0.995662 0.727039 0.664711 O\n0.187672 0.022961 0.768624 O\n0.254338 0.419049 0.231376 O\n0.062328 0.330951 0.335289 O\n0.173255 0.609346 0.129475 O\n0.076745 0.706220 0.936091 O\n0.479871 0.043780 0.870525 O\n0.770129 0.140654 0.063909 O\n0.461705 0.324282 0.948597 O\n0.375685 0.513108 0.051403 O\n0.874315 0.425718 0.637423 O\n0.788295 0.236892 0.362577 O\n0.164477 0.446230 0.664052 O\n0.085523 0.249575 0.781754 O\n0.467822 0.303770 0.218246 O\n0.782178 0.500425 0.335948 O\n0.452212 0.026685 0.123387 O\n0.346702 0.723315 0.925527 O\n0.903298 0.328825 0.876613 O\n0.797788 0.421175 0.074473 O\n0.988327 0.126045 0.951759 O\n0.174286 0.036568 0.048241 O\n0.261673 0.713432 0.637718 O\n0.075714 0.623955 0.362282 O\n0.580951 0.812328 0.835289 O\n0.669049 0.004338 0.731376 O\n0.272961 0.937672 0.268624 O\n0.977039 0.745662 0.164711 O\n0.293780 0.229871 0.370525 O\n0.390654 0.520129 0.563909 O\n0.859346 0.923255 0.629475 O\n0.956220 0.826745 0.436091 O\n0.763108 0.125685 0.551403 O\n0.574282 0.211705 0.448597 O\n0.486892 0.538295 0.862577 O\n0.675718 0.624315 0.137423 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Hf",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Hf-O-Si",
"density": 5.154649686867277,
"density_atomic": 0.07958281343196401,
"volume": 1005.242169132317,
"volume_molar": 7.567137300503175,
"formula_full": "Ca12 Hf8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Hf2AlFeSiO12",
"formula_anonymous": "ABCD2E3F12",
"energy": -686.42567794,
"energy_per_atom": -8.58032097425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.42567794,
"band_gap": 3.0174000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0040359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.146000Z",
"spacegroup": 122
},
{
"id": "mp-1033557",
"created_at": "2022-09-04T14:40:03.981215Z",
"structure_string": "Rb1 Mg6 B1 O8\n1.0\n4.876717 0.000000 0.000000\n0.000000 4.876717 0.000000\n0.000000 0.000000 7.882533\nRb Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.257170 Mg\n0.000000 0.500000 0.742830 Mg\n0.500000 0.000000 0.257170 Mg\n0.500000 0.000000 0.742830 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.332068 O\n0.000000 0.000000 0.667932 O\n0.500000 0.500000 0.249558 O\n0.500000 0.500000 0.750442 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.2783247394046446,
"density_atomic": 0.08534912584357991,
"volume": 187.4653060808536,
"volume_molar": 7.055890380221153,
"formula_full": "Rb1 Mg6 B1 O8",
"formula_reduced": "RbMg6BO8",
"formula_anonymous": "ABC6D8",
"energy": -95.47723001,
"energy_per_atom": -5.967326875625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.98123001,
"band_gap": 5.4189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.991000Z",
"spacegroup": 123
},
{
"id": "mp-756198",
"created_at": "2022-09-04T14:40:04.024683Z",
"structure_string": "Li14 Mn2 S9\n1.0\n3.536638 -6.125637 0.000000\n3.536638 6.125637 0.000000\n0.000000 0.000000 9.912997\nLi Mn S\n14 2 9\ndirect\n0.024612 0.677516 0.410207 Li\n0.323239 0.958572 0.089306 Li\n0.041428 0.364667 0.089306 Li\n0.000000 0.000000 0.751975 Li\n0.000000 0.000000 0.248025 Li\n0.322484 0.347096 0.410207 Li\n0.652904 0.975388 0.410207 Li\n0.364667 0.323239 0.910694 Li\n0.635333 0.676761 0.089306 Li\n0.347096 0.024612 0.589793 Li\n0.677516 0.652904 0.589793 Li\n0.958572 0.635333 0.910694 Li\n0.676761 0.041428 0.910694 Li\n0.975388 0.322484 0.589793 Li\n0.333333 0.666667 0.755527 Mn\n0.666667 0.333333 0.244473 Mn\n0.310397 0.971554 0.838495 S\n0.028446 0.338842 0.838495 S\n0.333333 0.666667 0.515055 S\n0.000000 0.000000 0.500000 S\n0.338842 0.310397 0.161505 S\n0.661158 0.689603 0.838495 S\n0.666667 0.333333 0.484945 S\n0.971554 0.661158 0.161505 S\n0.689603 0.028446 0.161505 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"Mn",
"S"
],
"chemical_system": "Li-Mn-S",
"density": 1.9161711926093825,
"density_atomic": 0.05820538577150863,
"volume": 429.5135178407739,
"volume_molar": 10.346363451039645,
"formula_full": "Li14 Mn2 S9",
"formula_reduced": "Li14Mn2S9",
"formula_anonymous": "A2B9C14",
"energy": -117.12915907,
"energy_per_atom": -4.6851663628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.60215907,
"band_gap": 1.5171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0009509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.121000Z",
"spacegroup": 147
},
{
"id": "mp-864989",
"created_at": "2022-09-04T14:40:05.284241Z",
"structure_string": "Mn2 Al1 Re1\n1.0\n0.000000 2.921285 2.921285\n2.921285 0.000000 2.921285\n2.921285 2.921285 0.000000\nMn Al Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Re"
],
"chemical_system": "Al-Mn-Re",
"density": 10.759367127377363,
"density_atomic": 0.08022471990543988,
"volume": 49.859943477705656,
"volume_molar": 7.506589947709684,
"formula_full": "Mn2 Al1 Re1",
"formula_reduced": "Mn2AlRe",
"formula_anonymous": "ABC2",
"energy": -35.3086514,
"energy_per_atom": -8.82716285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.3086514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.765000Z",
"spacegroup": 225
},
{
"id": "mp-1234905",
"created_at": "2022-09-04T14:40:11.509124Z",
"structure_string": "Ce1 Mg1 Zr7 O16\n1.0\n-0.000000 0.000000 5.468115\n7.486801 0.000000 -0.000000\n0.000000 7.486799 0.000000\nCe Mg Zr O\n1 1 7 16\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.500000 0.268807 0.268807 Zr\n0.011920 0.000000 0.500000 Zr\n0.500000 0.268807 0.731193 Zr\n0.988080 0.500000 0.000000 Zr\n0.500000 0.731193 0.268807 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.731193 0.731193 Zr\n0.201533 0.280531 0.000000 O\n0.333646 0.000000 0.228123 O\n0.798467 0.000000 0.280531 O\n0.666354 0.228123 0.000000 O\n0.221352 0.230506 0.500000 O\n0.333646 0.000000 0.771877 O\n0.798467 0.000000 0.719469 O\n0.714370 0.291626 0.500000 O\n0.201533 0.719469 0.000000 O\n0.285630 0.500000 0.291626 O\n0.778648 0.500000 0.230506 O\n0.666354 0.771877 0.000000 O\n0.221352 0.769494 0.500000 O\n0.285630 0.500000 0.708374 O\n0.778648 0.500000 0.769494 O\n0.714370 0.708374 0.500000 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ce",
"Mg",
"Zr",
"O"
],
"chemical_system": "Ce-Mg-O-Zr",
"density": 5.737286088979335,
"density_atomic": 0.08156613910564134,
"volume": 306.49973474435217,
"volume_molar": 7.383138182132605,
"formula_full": "Ce1 Mg1 Zr7 O16",
"formula_reduced": "CeMgZr7O16",
"formula_anonymous": "ABC7D16",
"energy": -234.08314158,
"energy_per_atom": -9.3633256632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.09114158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.098000Z",
"spacegroup": 115
},
{
"id": "mp-1035124",
"created_at": "2022-09-04T14:40:03.857635Z",
"structure_string": "Li1 Mg14 C1 O16\n1.0\n8.488035 0.000000 0.000000\n0.000000 8.416254 0.000000\n0.000000 -0.000000 4.229335\nLi Mg C O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Li\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.248213 0.500000 Mg\n-0.000000 0.751787 0.500000 Mg\n0.500000 0.248532 0.500000 Mg\n0.500000 0.751468 0.500000 Mg\n0.243999 0.000000 0.500000 Mg\n0.244455 0.500000 0.500000 Mg\n0.756001 0.000000 0.500000 Mg\n0.755545 0.500000 0.500000 Mg\n0.247619 0.247742 -0.000000 Mg\n0.247619 0.752258 0.000000 Mg\n0.752381 0.247742 -0.000000 Mg\n0.752381 0.752258 0.000000 Mg\n-0.000000 0.500000 -0.000000 C\n0.252385 -0.000000 -0.000000 O\n0.239206 0.500000 0.000000 O\n0.747615 0.000000 -0.000000 O\n0.760794 0.500000 -0.000000 O\n0.248081 0.251213 0.500000 O\n0.248081 0.748787 0.500000 O\n0.751919 0.251213 0.500000 O\n0.751919 0.748787 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.285011 0.000000 O\n-0.000000 0.714989 -0.000000 O\n0.500000 0.254553 0.000000 O\n0.500000 0.745447 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"C",
"O"
],
"chemical_system": "C-Li-Mg-O",
"density": 3.3812391128536605,
"density_atomic": 0.10591364058208372,
"volume": 302.1329436334483,
"volume_molar": 5.685897233730536,
"formula_full": "Li1 Mg14 C1 O16",
"formula_reduced": "LiMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -198.0081914,
"energy_per_atom": -6.18775598125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.0161914,
"band_gap": 0.6538999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3337085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.966000Z",
"spacegroup": 47
}
]
}