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{
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"results": [
{
"id": "mp-625832",
"created_at": "2022-09-04T14:46:58.270453Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.180305 4.232405 0.000000\n-3.180305 4.232405 0.000000\n0.000000 1.078133 8.478853\nBa H O\n2 8 12\ndirect\n0.202777 0.807024 0.769441 Ba\n0.807024 0.202777 0.269441 Ba\n0.728436 0.682666 0.567165 H\n0.317775 0.282154 0.969226 H\n0.282154 0.317775 0.469226 H\n0.682666 0.728436 0.067165 H\n0.632937 0.196456 0.641948 H\n0.196456 0.632937 0.141948 H\n0.801905 0.375529 0.893247 H\n0.375529 0.801905 0.393247 H\n0.814045 0.842416 0.563389 O\n0.152740 0.199457 0.976305 O\n0.199457 0.152740 0.476305 O\n0.842416 0.814045 0.063389 O\n0.662246 0.996929 0.694208 O\n0.999724 0.350681 0.844457 O\n0.350681 0.999724 0.344457 O\n0.996929 0.662246 0.194208 O\n0.603898 0.461902 0.575613 O\n0.528804 0.404376 0.955401 O\n0.404376 0.528804 0.455401 O\n0.461902 0.603898 0.075613 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.4534619739085213,
"density_atomic": 0.09638281104025212,
"volume": 228.25646775141465,
"volume_molar": 6.248148082633725,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -113.13959185,
"energy_per_atom": -5.142708720454546,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -111.20759185,
"band_gap": 2.5448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.697000Z",
"spacegroup": 9
},
{
"id": "mp-685043",
"created_at": "2022-09-04T14:46:58.081519Z",
"structure_string": "B18 Br18\n1.0\n9.944692 0.000000 0.000000\n0.744643 9.989999 0.000000\n0.607678 0.431889 10.063842\nB Br\n18 18\ndirect\n0.871244 0.734610 0.741628 B\n0.799760 0.789411 0.591537 B\n0.790489 0.590615 0.798792 B\n0.740168 0.871444 0.736254 B\n0.733603 0.743053 0.869473 B\n0.760673 0.623420 0.630362 B\n0.622806 0.632702 0.759238 B\n0.628819 0.760681 0.624491 B\n0.586887 0.803226 0.789650 B\n0.407283 0.202249 0.210487 B\n0.367957 0.239848 0.376408 B\n0.368454 0.371177 0.242197 B\n0.237931 0.376928 0.376840 B\n0.257837 0.129933 0.265663 B\n0.259650 0.262533 0.134134 B\n0.197402 0.411037 0.211015 B\n0.196877 0.210543 0.411654 B\n0.122811 0.261194 0.261358 B\n0.882281 0.863060 0.433578 Br\n0.935691 0.237064 0.235776 Br\n0.865262 0.430898 0.881395 Br\n0.794594 0.486260 0.503444 Br\n0.764614 0.058366 0.755638 Br\n0.749676 0.768350 0.055830 Br\n0.569707 0.119023 0.133982 Br\n0.501852 0.795033 0.489034 Br\n0.486492 0.507773 0.794792 Br\n0.500541 0.500709 0.202680 Br\n0.497797 0.204675 0.510132 Br\n0.425701 0.888391 0.863894 Br\n0.241550 0.244378 0.946158 Br\n0.236793 0.941894 0.244318 Br\n0.207253 0.510845 0.507487 Br\n0.059316 0.752550 0.768574 Br\n0.115013 0.136012 0.569741 Br\n0.116016 0.570816 0.134566 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"B",
"Br"
],
"chemical_system": "B-Br",
"density": 2.7119402440336255,
"density_atomic": 0.036006583008153285,
"volume": 999.8171720945642,
"volume_molar": 16.72511040171836,
"formula_full": "B18 Br18",
"formula_reduced": "BBr",
"formula_anonymous": "AB",
"energy": -171.63333336,
"energy_per_atom": -4.767592593333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.02133336000003,
"band_gap": 1.2319,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.698000Z",
"spacegroup": 1
},
{
"id": "mp-560502",
"created_at": "2022-09-04T14:47:07.215827Z",
"structure_string": "Ba4 Cu2 Te2 O12\n1.0\n2.909792 5.176428 0.000000\n-2.909792 5.176428 0.000000\n0.000000 3.238284 9.768982\nBa Cu Te O\n4 2 2 12\ndirect\n0.872303 0.872303 0.375401 Ba\n0.127696 0.127697 0.624599 Ba\n0.285758 0.285758 0.145483 Ba\n0.714242 0.714242 0.854517 Ba\n0.404192 0.404192 0.784281 Cu\n0.595808 0.595808 0.215719 Cu\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.634191 0.634191 0.596873 O\n0.365809 0.365809 0.403127 O\n0.190078 0.713603 0.885785 O\n0.374619 0.835649 0.369513 O\n0.185570 0.185570 0.874315 O\n0.286397 0.809922 0.114215 O\n0.835649 0.374619 0.369513 O\n0.713603 0.190078 0.885785 O\n0.625381 0.164351 0.630487 O\n0.809922 0.286397 0.114215 O\n0.814430 0.814430 0.125685 O\n0.164351 0.625381 0.630487 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Te",
"O"
],
"chemical_system": "Ba-Cu-O-Te",
"density": 6.3399614440863585,
"density_atomic": 0.06796081328120858,
"volume": 294.2872375179488,
"volume_molar": 8.861195841023205,
"formula_full": "Ba4 Cu2 Te2 O12",
"formula_reduced": "Ba2CuTeO6",
"formula_anonymous": "ABC2D6",
"energy": -125.08788441,
"energy_per_atom": -6.2543942205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.84388441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.700000Z",
"spacegroup": 12
},
{
"id": "mp-23173",
"created_at": "2022-09-04T14:47:04.353143Z",
"structure_string": "Hg2 I4\n1.0\n2.652179 -3.826427 0.000000\n2.652179 3.826427 0.000000\n0.000000 0.000000 14.381705\nHg I\n2 4\ndirect\n0.343746 0.656254 0.498641 Hg\n0.656254 0.343746 0.998641 Hg\n0.407753 0.592247 0.869925 I\n0.592247 0.407753 0.369925 I\n0.903275 0.096725 0.128134 I\n0.096725 0.903275 0.628134 I\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"I"
],
"chemical_system": "Hg-I",
"density": 5.169871713786026,
"density_atomic": 0.02055486431085492,
"volume": 291.90170799772346,
"volume_molar": 29.29788622744514,
"formula_full": "Hg2 I4",
"formula_reduced": "HgI2",
"formula_anonymous": "AB2",
"energy": -9.97863794,
"energy_per_atom": -1.6631063233333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.46263794,
"band_gap": 2.3302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.701000Z",
"spacegroup": 36
},
{
"id": "mp-1226779",
"created_at": "2022-09-04T14:46:41.271897Z",
"structure_string": "Ce2 B1 Pd6\n1.0\n4.366155 0.000000 0.000000\n0.000000 4.366155 0.000000\n0.000000 0.000000 8.236232\nCe B Pd\n2 1 6\ndirect\n0.000000 0.000000 0.996329 Ce\n0.000000 0.000000 0.503671 Ce\n0.500000 0.500000 0.250000 B\n0.500000 0.500000 0.987594 Pd\n0.500000 0.500000 0.512406 Pd\n0.500000 0.000000 0.250000 Pd\n0.500000 0.000000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"B",
"Pd"
],
"chemical_system": "B-Ce-Pd",
"density": 9.83107606705239,
"density_atomic": 0.05732124829265444,
"volume": 157.0098395982302,
"volume_molar": 10.505948386284047,
"formula_full": "Ce2 B1 Pd6",
"formula_reduced": "Ce2BPd6",
"formula_anonymous": "AB2C6",
"energy": -55.46952872,
"energy_per_atom": -6.1632809688888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.46952872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4103098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.702000Z",
"spacegroup": 123
},
{
"id": "mp-1238505",
"created_at": "2022-09-04T14:46:55.774268Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n5.702926 0.000000 0.000000\n0.000000 6.145158 0.000000\n0.000000 1.909809 7.190173\nK Li H O\n2 4 6 6\ndirect\n0.250000 0.734645 0.481302 K\n0.750000 0.265355 0.518698 K\n0.543953 0.662079 0.854715 Li\n0.956047 0.662079 0.854715 Li\n0.456047 0.337921 0.145285 Li\n0.043953 0.337921 0.145285 Li\n0.250000 0.257189 0.839328 H\n0.750000 0.742811 0.160672 H\n0.250000 0.154672 0.802108 H\n0.750000 0.845328 0.197892 H\n0.750000 0.387551 0.918113 H\n0.250000 0.612449 0.081887 H\n0.750000 0.848996 0.690168 O\n0.250000 0.151004 0.309832 O\n0.750000 0.614712 0.654202 O\n0.750000 0.421833 0.040092 O\n0.250000 0.385288 0.345798 O\n0.250000 0.578167 0.959908 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Li",
"H",
"O"
],
"chemical_system": "H-K-Li-O",
"density": 1.3707302293483048,
"density_atomic": 0.07143357330084281,
"volume": 251.98235463026498,
"volume_molar": 8.430406714553854,
"formula_full": "K2 Li4 H6 O6",
"formula_reduced": "KLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -81.70145244,
"energy_per_atom": -4.53896958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -77.57945244,
"band_gap": 2.9467,
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"total_magnetization": 9.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.704000Z",
"spacegroup": 11
},
{
"id": "mp-1238298",
"created_at": "2022-09-04T14:46:41.548220Z",
"structure_string": "Na2 Ti3 Mn1 Si4 O22\n1.0\n5.697156 0.000000 0.000000\n0.569997 6.987560 0.000000\n2.516733 0.518854 11.951170\nNa Ti Mn Si O\n2 3 1 4 22\ndirect\n0.312287 0.708712 0.286389 Na\n0.792335 0.464946 0.275715 Na\n0.780820 0.846166 0.009396 Ti\n0.323918 0.926473 0.522087 Ti\n0.331878 0.190441 0.262650 Ti\n0.807457 0.977222 0.280519 Mn\n0.048853 0.291652 0.463359 Si\n0.852989 0.698930 0.496660 Si\n0.166968 0.537888 0.064611 Si\n0.263685 0.949644 0.058782 Si\n0.599719 0.804011 0.561028 O\n0.178699 0.995493 0.192699 O\n0.380903 0.360200 0.847520 O\n0.521598 0.031448 0.006637 O\n0.608869 0.139051 0.706185 O\n0.896743 0.742789 0.360788 O\n0.161032 0.161639 0.559157 O\n0.585175 0.386162 0.793463 O\n0.201654 0.376913 0.155730 O\n0.745363 0.816624 0.168887 O\n0.868232 0.833834 0.833325 O\n0.680911 0.733815 0.874849 O\n0.279439 0.382860 0.372908 O\n0.644314 0.199743 0.215439 O\n0.089124 0.760946 0.540579 O\n0.851521 0.462848 0.515156 O\n0.053704 0.989909 0.989555 O\n0.947408 0.164752 0.375460 O\n0.407328 0.092961 0.752255 O\n0.428624 0.972341 0.372654 O\n0.339861 0.707778 0.066326 O\n0.945590 0.570811 0.007233 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si-Ti",
"density": 2.474045898943559,
"density_atomic": 0.06725984972600926,
"volume": 475.7667483700258,
"volume_molar": 8.953544773786863,
"formula_full": "Na2 Ti3 Mn1 Si4 O22",
"formula_reduced": "Na2Ti3Mn(Si2O11)2",
"formula_anonymous": "AB2C3D4E22",
"energy": -233.51221951,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.705000Z",
"spacegroup": 1
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
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"energy_uncorrected": -971.57455149,
"band_gap": 0.0,
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"total_magnetization": 143.6865622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-1651026",
"created_at": "2022-09-04T14:46:56.341829Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n0.001992 -0.002604 4.807162\n5.720991 -0.665926 -0.006334\n-0.962673 8.345631 0.004193\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.084281 0.120315 0.422868 Li\n0.584660 0.381829 0.577239 Li\n0.508388 0.505851 0.026526 Fe\n0.007615 0.993728 0.973400 Fe\n0.588251 0.063167 0.217691 P\n0.088751 0.436808 0.782595 P\n0.633015 0.092757 0.771223 H\n0.131578 0.406238 0.227415 H\n0.037225 0.658198 0.206288 H\n0.535753 0.842104 0.793932 H\n0.266654 0.065865 0.207010 O\n0.767108 0.433625 0.793172 O\n0.687444 0.134899 0.395782 O\n0.187816 0.366256 0.604482 O\n0.700059 0.931399 0.770594 O\n0.200401 0.567544 0.229332 O\n0.716730 0.234145 0.114710 O\n0.217103 0.265243 0.885030 O\n0.214390 0.687774 0.868196 O\n0.713975 0.812253 0.132513 O\n",
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"elements": [
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],
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"density": 2.5779922215509115,
"density_atomic": 0.08832450752904888,
"volume": 226.43771881119446,
"volume_molar": 6.818199080271565,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -136.23014494,
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"formation_energy": null,
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"energy_uncorrected": -124.84814494,
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"updated_at": "2021-11-28T01:37:49.715000Z",
"spacegroup": 4
},
{
"id": "mp-1235200",
"created_at": "2022-09-04T14:47:08.613701Z",
"structure_string": "Li1 Sm2 Cr2 O8\n1.0\n5.950507 -0.029630 -1.687210\n-3.391252 4.889666 -1.687210\n0.008609 0.016349 6.114069\nLi Sm Cr O\n1 2 2 8\ndirect\n0.105476 0.894524 0.750000 Li\n0.389711 0.610289 0.750000 Sm\n0.622713 0.377289 0.250001 Sm\n0.862633 0.137369 0.750000 Cr\n0.126477 0.873523 0.250000 Cr\n0.314920 0.238594 0.429848 O\n0.866915 0.293978 0.561747 O\n0.214073 0.277572 0.916211 O\n0.288076 0.866266 0.042497 O\n0.133735 0.711924 0.457502 O\n0.722428 0.785928 0.583790 O\n0.761406 0.685080 0.070151 O\n0.706022 0.133085 0.938254 O\n",
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"elements": [
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],
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"density": 5.045373905088894,
"density_atomic": 0.07319420832139802,
"volume": 177.6096811228096,
"volume_molar": 8.227619231232879,
"formula_full": "Li1 Sm2 Cr2 O8",
"formula_reduced": "LiSm2Cr2O8",
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"energy": -105.79548341,
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"updated_at": "2021-11-28T01:37:49.718000Z",
"spacegroup": 5
},
{
"id": "mp-698018",
"created_at": "2022-09-04T14:47:02.190811Z",
"structure_string": "Li2 Al2 Si4 H4 O14\n1.0\n5.063433 0.000000 0.000000\n0.389662 7.634299 0.000000\n0.337431 3.099948 7.920050\nLi Al Si H O\n2 2 4 4 14\ndirect\n0.684076 0.814641 0.294714 Li\n0.164054 0.117353 0.713385 Li\n0.161744 0.062145 0.395669 Al\n0.667068 0.093171 0.905357 Al\n0.176643 0.922549 0.103423 Si\n0.097528 0.503208 0.149043 Si\n0.641841 0.511161 0.912725 Si\n0.662995 0.925720 0.627497 Si\n0.652957 0.516362 0.235283 H\n0.530917 0.388043 0.709342 H\n0.119155 0.478990 0.611279 H\n0.218050 0.387044 0.476569 H\n0.309905 0.953209 0.262559 O\n0.863206 0.994881 0.082723 O\n0.234181 0.703049 0.134809 O\n0.409824 0.450191 0.050565 O\n0.144463 0.309584 0.319745 O\n0.855540 0.942295 0.464209 O\n0.808095 0.583175 0.241391 O\n0.800867 0.034108 0.737042 O\n0.332405 0.045809 0.928415 O\n0.656881 0.352681 0.806180 O\n0.934808 0.483134 0.988946 O\n0.619013 0.704993 0.748273 O\n0.366484 0.013432 0.571608 O\n0.250698 0.391370 0.592451 O\n",
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],
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"density": 2.2140684624591507,
"density_atomic": 0.08492414666342878,
"volume": 306.15556377673306,
"volume_molar": 7.091199613540938,
"formula_full": "Li2 Al2 Si4 H4 O14",
"formula_reduced": "LiAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -185.71275316,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.728000Z",
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{
"id": "mp-973635",
"created_at": "2022-09-04T14:46:57.447743Z",
"structure_string": "Lu2 Zn1 In1\n1.0\n0.000000 3.604935 3.604935\n3.604935 0.000000 3.604935\n3.604935 3.604935 0.000000\nLu Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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"Zn",
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],
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"density": 9.395817296827873,
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"volume": 93.69627189163619,
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"formula_full": "Lu2 Zn1 In1",
"formula_reduced": "Lu2ZnIn",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:49.728000Z",
"spacegroup": 225
}
]
}