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{
"id": "mp-27253",
"created_at": "2022-09-04T14:43:11.686254Z",
"structure_string": "Au4 O6\n1.0\n0.000000 5.331117 6.522667\n2.027905 0.000000 6.522667\n2.027905 5.331117 0.000000\nAu O\n4 6\ndirect\n0.425690 0.665881 0.842196 Au\n0.066233 0.842196 0.665881 Au\n0.407804 0.183767 0.824310 Au\n0.584119 0.824310 0.183767 Au\n0.554554 0.445446 0.445446 O\n0.804554 0.695446 0.695446 O\n0.530836 0.304878 0.934499 O\n0.229787 0.934499 0.304878 O\n0.945122 0.719164 0.020213 O\n0.315501 0.020213 0.719164 O\n",
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"formula_full": "Au4 O6",
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},
{
"id": "mp-1099265",
"created_at": "2022-09-04T14:43:11.690266Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n3.187934 -5.630925 0.000000\n3.187934 5.630925 0.000000\n0.000000 0.000000 4.965800\nY Mg Cu\n1 6 1\ndirect\n0.179582 0.820418 0.000000 Y\n0.181232 0.337819 0.000000 Mg\n0.662181 0.818768 0.000000 Mg\n0.663022 0.336978 0.000000 Mg\n0.334548 0.182708 0.500000 Mg\n0.817292 0.665452 0.500000 Mg\n0.830555 0.169445 0.500000 Mg\n0.331587 0.668413 0.500000 Cu\n",
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"volume": 178.28232300898782,
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"formula_full": "Y1 Mg6 Cu1",
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"updated_at": "2021-11-28T01:36:08.369000Z",
"spacegroup": 38
},
{
"id": "mp-1094496",
"created_at": "2022-09-04T14:43:11.693381Z",
"structure_string": "Y3 Mg1\n1.0\n-2.478188 2.478188 4.896287\n2.478188 -2.478188 4.896287\n2.478188 2.478188 -4.896287\nY Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"density": 4.017726616270206,
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"volume": 120.2805366546252,
"volume_molar": 18.108658060562313,
"formula_full": "Y3 Mg1",
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"formula_anonymous": "AB3",
"energy": -20.86158619,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:04.176000Z",
"spacegroup": 139
},
{
"id": "mp-850932",
"created_at": "2022-09-04T14:43:11.723169Z",
"structure_string": "Mn6 O4 F8\n1.0\n5.734639 0.000000 0.000000\n1.600019 5.576041 0.000000\n2.023643 1.467880 6.845330\nMn O F\n6 4 8\ndirect\n0.297774 0.331130 0.162399 Mn\n0.686816 0.641100 0.328812 Mn\n0.346832 0.352008 0.683784 Mn\n0.674194 0.666817 0.833976 Mn\n0.004530 0.019769 0.493849 Mn\n0.989496 0.000791 0.999248 Mn\n0.776838 0.758956 0.034983 O\n0.210128 0.236428 0.966604 O\n0.584388 0.563349 0.630519 O\n0.971596 0.352016 0.329215 O\n0.382358 0.942692 0.335568 F\n0.031376 0.663654 0.659259 F\n0.107499 0.121900 0.698768 F\n0.415329 0.416251 0.372564 F\n0.908673 0.897914 0.296512 F\n0.638693 0.029569 0.668711 F\n0.310368 0.703077 0.994293 F\n0.663113 0.302580 0.010937 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.139114602782799,
"density_atomic": 0.0822329884396901,
"volume": 218.89025732296292,
"volume_molar": 7.323266336619463,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.35775227,
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"updated_at": "2021-11-28T01:36:13.165000Z",
"spacegroup": 1
},
{
"id": "mp-1080180",
"created_at": "2022-09-04T14:43:17.043370Z",
"structure_string": "Eu2 Ge4 Pt4\n1.0\n4.377945 0.000000 0.000000\n0.000000 4.399545 0.000000\n0.000000 0.070037 10.200941\nEu Ge Pt\n2 4 4\ndirect\n0.750000 0.747737 0.252866 Eu\n0.250000 0.252263 0.747134 Eu\n0.750000 0.761266 0.871379 Ge\n0.250000 0.238734 0.128621 Ge\n0.750000 0.254202 0.499760 Ge\n0.250000 0.745798 0.500240 Ge\n0.750000 0.752447 0.627052 Pt\n0.250000 0.247553 0.372948 Pt\n0.750000 0.262980 0.999207 Pt\n0.250000 0.737020 0.000793 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Eu",
"Ge",
"Pt"
],
"chemical_system": "Eu-Ge-Pt",
"density": 11.619244787536763,
"density_atomic": 0.05089577113843209,
"volume": 196.47997812629396,
"volume_molar": 11.832300847982632,
"formula_full": "Eu2 Ge4 Pt4",
"formula_reduced": "Eu(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -71.67537978,
"energy_per_atom": -7.167537978,
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"band_gap": 0.0,
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"total_magnetization": 13.7562098,
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"updated_at": "2021-11-28T01:36:02.513000Z",
"spacegroup": 11
},
{
"id": "mp-1094920",
"created_at": "2022-09-04T14:43:13.960550Z",
"structure_string": "Mg1 Zn3\n1.0\n1.488605 -2.578339 0.000000\n1.488605 2.578339 0.000000\n0.000000 0.000000 8.778603\nMg Zn\n1 3\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Zn\n0.000000 0.000000 0.759833 Zn\n0.000000 0.000000 0.240167 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.434327624389002,
"density_atomic": 0.05935879763723447,
"volume": 67.3868096932423,
"volume_molar": 10.14532133350094,
"formula_full": "Mg1 Zn3",
"formula_reduced": "MgZn3",
"formula_anonymous": "AB3",
"energy": -5.33308937,
"energy_per_atom": -1.3332723425,
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"total_magnetization": 8.68e-05,
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"updated_at": "2021-11-28T01:36:10.775000Z",
"spacegroup": 187
},
{
"id": "mp-1193572",
"created_at": "2022-09-04T14:43:11.637439Z",
"structure_string": "Mg2 Mo4 N4 O20\n1.0\n-0.257002 0.000000 5.906762\n5.845605 0.000000 -2.684943\n0.000000 15.561932 0.000000\nMg Mo N O\n2 4 4 20\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.876086 0.254481 0.114757 Mo\n0.623914 0.745519 0.614757 Mo\n0.123914 0.745519 0.885243 Mo\n0.376086 0.254481 0.385243 Mo\n0.725433 0.918999 0.366831 N\n0.774567 0.081001 0.866831 N\n0.274567 0.081001 0.633169 N\n0.225433 0.918999 0.133169 N\n0.742575 0.938294 0.175141 O\n0.757425 0.061706 0.675141 O\n0.257425 0.061706 0.824859 O\n0.242575 0.938294 0.324859 O\n0.642877 0.298174 0.055421 O\n0.857123 0.701826 0.555421 O\n0.357123 0.701826 0.944579 O\n0.142877 0.298174 0.444579 O\n0.146647 0.308584 0.049960 O\n0.353353 0.691416 0.549960 O\n0.853353 0.691416 0.950040 O\n0.646647 0.308584 0.450040 O\n0.971941 0.442408 0.200164 O\n0.528059 0.557592 0.700164 O\n0.028059 0.557592 0.799836 O\n0.471941 0.442408 0.299836 O\n0.115588 0.753272 0.374284 O\n0.384412 0.246728 0.874284 O\n0.884412 0.246728 0.625716 O\n0.615588 0.753272 0.125716 O\n",
"nsites": 30,
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"elements": [
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"Mo",
"N",
"O"
],
"chemical_system": "Mg-Mo-N-O",
"density": 2.5491290788424714,
"density_atomic": 0.05696995094478601,
"volume": 526.5933970888499,
"volume_molar": 10.57073186851876,
"formula_full": "Mg2 Mo4 N4 O20",
"formula_reduced": "MgMo2(NO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -188.52444393,
"energy_per_atom": -6.284148130999999,
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"updated_at": "2021-11-28T01:36:04.563000Z",
"spacegroup": 14
},
{
"id": "mp-5056",
"created_at": "2022-09-04T14:43:11.752862Z",
"structure_string": "Mn8 Si4 S16\n1.0\n5.942952 0.000000 0.000000\n0.000000 7.455964 0.000000\n0.000000 0.000000 12.740220\nMn Si S\n8 4 16\ndirect\n0.007860 0.750000 0.731455 Mn\n0.507860 0.250000 0.768545 Mn\n0.992140 0.250000 0.268545 Mn\n0.492140 0.750000 0.231455 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.408135 0.250000 0.089966 Si\n0.591865 0.750000 0.910034 Si\n0.091865 0.250000 0.589966 Si\n0.908135 0.750000 0.410034 Si\n0.746234 0.523954 0.833115 S\n0.246234 0.476046 0.666885 S\n0.253766 0.023954 0.166885 S\n0.753766 0.976046 0.333115 S\n0.246234 0.023954 0.666885 S\n0.253766 0.476046 0.166885 S\n0.746234 0.976046 0.833115 S\n0.753766 0.523954 0.333115 S\n0.265487 0.750000 0.407408 S\n0.765487 0.250000 0.092592 S\n0.734513 0.250000 0.592592 S\n0.234513 0.750000 0.907408 S\n0.762799 0.750000 0.565289 S\n0.262799 0.250000 0.934711 S\n0.237201 0.250000 0.434711 S\n0.737201 0.750000 0.065289 S\n",
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"formula_full": "Mn8 Si4 S16",
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{
"id": "mp-1246241",
"created_at": "2022-09-04T14:43:11.760719Z",
"structure_string": "Fe8 Ru2 N8\n1.0\n4.830139 -0.145307 -0.321984\n1.643374 4.549667 -0.037997\n0.781678 2.049278 7.643603\nFe Ru N\n8 2 8\ndirect\n0.724294 0.587242 0.225974 Fe\n0.275706 0.412758 0.774026 Fe\n0.776848 0.274901 0.960030 Fe\n0.223152 0.725099 0.039970 Fe\n0.788938 0.427573 0.592147 Fe\n0.211062 0.572427 0.407853 Fe\n0.289552 0.934442 0.579679 Fe\n0.710448 0.065558 0.420321 Fe\n0.761710 0.866780 0.792573 Ru\n0.238290 0.133220 0.207427 Ru\n0.998440 0.717768 0.594272 N\n0.001560 0.282232 0.405728 N\n0.817767 0.853015 0.037899 N\n0.182233 0.146985 0.962101 N\n0.459880 0.638070 0.849786 N\n0.540120 0.361930 0.150214 N\n0.517843 0.782179 0.393145 N\n0.482157 0.217821 0.606855 N\n",
"nsites": 18,
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"density": 7.422483921322344,
"density_atomic": 0.10573395981210504,
"volume": 170.2385877913489,
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"formula_full": "Fe8 Ru2 N8",
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"formula_anonymous": "AB4C4",
"energy": -151.78322023,
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"updated_at": "2021-11-28T01:36:12.068000Z",
"spacegroup": 2
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{
"id": "mp-1233942",
"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
"nsites": 31,
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"elements": [
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"volume": 511.93624405685654,
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"spacegroup": 38
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{
"id": "mp-1190337",
"created_at": "2022-09-04T14:43:11.816239Z",
"structure_string": "Ag2 N8 O6\n1.0\n8.203460 0.000000 0.000000\n-4.101730 7.104405 0.000000\n0.000000 0.000000 6.094279\nAg N O\n2 8 6\ndirect\n0.000000 0.000000 0.750000 Ag\n0.000000 0.000000 0.250000 Ag\n0.175447 0.869265 0.750000 N\n0.130735 0.306182 0.750000 N\n0.693818 0.824553 0.750000 N\n0.869265 0.175447 0.250000 N\n0.306182 0.130735 0.250000 N\n0.824553 0.693818 0.250000 N\n0.666667 0.333333 0.750000 N\n0.333333 0.666667 0.250000 N\n0.536964 0.372016 0.750000 O\n0.627984 0.164948 0.750000 O\n0.835052 0.463036 0.750000 O\n0.372016 0.536964 0.250000 O\n0.164948 0.627984 0.250000 O\n0.463036 0.835052 0.250000 O\n",
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"volume": 355.1788597744075,
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"formula_full": "Ag2 N8 O6",
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"total_magnetization": 14.7941894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.319000Z",
"spacegroup": 190
},
{
"id": "mp-766375",
"created_at": "2022-09-04T14:43:11.866912Z",
"structure_string": "Li6 Mn1 Ni3 P6 O24\n1.0\n8.470304 0.000000 0.000000\n4.021082 7.533116 0.000000\n4.026855 2.430553 7.129726\nLi Mn Ni P O\n6 1 3 6 24\ndirect\n0.020161 0.012785 0.994081 Li\n0.746368 0.151683 0.352145 Li\n0.482356 0.506860 0.491158 Li\n0.270490 0.858372 0.641352 Li\n0.646691 0.277236 0.856471 Li\n0.858486 0.647142 0.272084 Li\n0.856021 0.853869 0.854382 Mn\n0.138297 0.146193 0.141155 Ni\n0.359437 0.361855 0.355573 Ni\n0.643475 0.646983 0.645402 Ni\n0.050654 0.749349 0.452236 P\n0.452467 0.049469 0.747711 P\n0.748749 0.455547 0.045076 P\n0.244248 0.540318 0.957373 P\n0.544032 0.962316 0.246454 P\n0.955420 0.243952 0.539035 P\n0.129968 0.280571 0.500271 O\n0.289530 0.511564 0.121932 O\n0.030128 0.928646 0.275674 O\n0.542162 0.116766 0.291676 O\n0.246032 0.603595 0.424924 O\n0.013235 0.800163 0.622780 O\n0.267921 0.053052 0.915809 O\n0.452322 0.236026 0.585890 O\n0.602410 0.432117 0.242938 O\n0.202855 0.375323 0.975506 O\n0.073910 0.734408 0.945891 O\n0.365288 0.998502 0.215895 O\n0.624821 0.003693 0.802083 O\n0.913083 0.264945 0.053074 O\n0.806152 0.621890 0.005146 O\n0.397801 0.575226 0.761411 O\n0.575141 0.764508 0.398457 O\n0.733915 0.946007 0.071750 O\n0.957455 0.204717 0.379399 O\n0.762928 0.401059 0.577229 O\n0.473120 0.896798 0.683813 O\n0.945767 0.073853 0.732967 O\n0.679730 0.480528 0.895331 O\n0.896975 0.681113 0.479465 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 3.0751662923443,
"density_atomic": 0.08792522712666498,
"volume": 454.9320065147634,
"volume_molar": 6.849161448652855,
"formula_full": "Li6 Mn1 Ni3 P6 O24",
"formula_reduced": "Li6MnNi3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -281.62662461,
"energy_per_atom": -7.040665615250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.84762461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0368024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.016000Z",
"spacegroup": 1
}
]
}