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{
"id": "mp-570692",
"created_at": "2022-09-04T14:48:15.188043Z",
"structure_string": "In5 B4 Ir9\n1.0\n2.822810 -4.889250 0.000000\n2.822810 4.889250 0.000000\n0.000000 0.000000 10.413263\nIn B Ir\n5 4 9\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.656590 In\n0.000000 0.000000 0.343410 In\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.146246 B\n0.333333 0.666667 0.853754 B\n0.666667 0.333333 0.853754 B\n0.333333 0.666667 0.146246 B\n0.000000 0.481172 0.274803 Ir\n0.481172 0.000000 0.725197 Ir\n0.481172 0.000000 0.274803 Ir\n0.000000 0.481467 0.000000 Ir\n0.518828 0.518828 0.725197 Ir\n0.000000 0.481172 0.725197 Ir\n0.518533 0.518533 0.000000 Ir\n0.481467 0.000000 0.000000 Ir\n0.518828 0.518828 0.274803 Ir\n",
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{
"id": "mp-1183486",
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"structure_string": "Ca3 Ac1\n1.0\n0.000000 4.382544 4.382544\n4.382544 0.000000 4.382544\n4.382544 4.382544 0.000000\nCa Ac\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ac\n",
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"formula_full": "Ca3 Ac1",
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},
{
"id": "mp-1173891",
"created_at": "2022-09-04T14:48:15.204172Z",
"structure_string": "Li4 Co2 O6\n1.0\n1.448616 -2.509076 0.000000\n1.448616 2.509076 0.000000\n0.000000 0.000000 14.829276\nLi Co O\n4 2 6\ndirect\n0.333333 0.666667 0.337925 Li\n0.666667 0.333333 0.662075 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.835767 Co\n0.666667 0.333333 0.164233 Co\n0.333333 0.666667 0.587885 O\n0.666667 0.333333 0.909325 O\n0.000000 0.000000 0.232845 O\n0.333333 0.666667 0.090675 O\n0.666667 0.333333 0.412115 O\n0.000000 0.000000 0.767155 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.11131769579009614,
"volume": 107.79957233958154,
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"formula_full": "Li4 Co2 O6",
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"formula_anonymous": "AB2C3",
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{
"id": "mp-662499",
"created_at": "2022-09-04T14:48:15.210777Z",
"structure_string": "Rb6 Mg6 Cl18\n1.0\n3.592001 -6.221529 0.000000\n3.592001 6.221529 0.000000\n0.000000 0.000000 17.787439\nRb Mg Cl\n6 6 18\ndirect\n0.666667 0.333333 0.589438 Rb\n0.666667 0.333333 0.910562 Rb\n0.333333 0.666667 0.410562 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.089438 Rb\n0.333333 0.666667 0.660067 Mg\n0.666667 0.333333 0.339933 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.839933 Mg\n0.666667 0.333333 0.160067 Mg\n0.000000 0.000000 0.000000 Mg\n0.834002 0.165998 0.418405 Cl\n0.508611 0.017223 0.250000 Cl\n0.331996 0.165998 0.418405 Cl\n0.508611 0.491389 0.250000 Cl\n0.668004 0.834002 0.918405 Cl\n0.834002 0.165998 0.081595 Cl\n0.331996 0.165998 0.081595 Cl\n0.165998 0.331996 0.581595 Cl\n0.165998 0.834002 0.581595 Cl\n0.834002 0.668004 0.081595 Cl\n0.165998 0.331996 0.918405 Cl\n0.165998 0.834002 0.918405 Cl\n0.668004 0.834002 0.581595 Cl\n0.491389 0.982777 0.750000 Cl\n0.834002 0.668004 0.418405 Cl\n0.982777 0.491389 0.250000 Cl\n0.491389 0.508611 0.750000 Cl\n0.017223 0.508611 0.750000 Cl\n",
"nsites": 30,
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],
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"density": 2.708582200301263,
"density_atomic": 0.03773499150953634,
"volume": 795.0180667834107,
"volume_molar": 15.959035683042602,
"formula_full": "Rb6 Mg6 Cl18",
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"spacegroup": 194
},
{
"id": "mp-1184305",
"created_at": "2022-09-04T14:48:15.212107Z",
"structure_string": "Gd2 Ga1 Ag1\n1.0\n0.000000 3.659476 3.659476\n3.659476 0.000000 3.659476\n3.659476 3.659476 0.000000\nGd Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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"density": 8.336965238561714,
"density_atomic": 0.040810628757592796,
"volume": 98.01368226300121,
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"formula_full": "Gd2 Ga1 Ag1",
"formula_reduced": "Gd2GaAg",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:40:09.068000Z",
"spacegroup": 225
},
{
"id": "mp-7469",
"created_at": "2022-09-04T14:48:15.251376Z",
"structure_string": "Na4 Cu4 O4\n1.0\n-4.433819 4.433819 2.363770\n4.433819 -4.433819 2.363770\n4.433819 4.433819 -2.363770\nNa Cu O\n4 4 4\ndirect\n0.174202 0.500000 0.674202 Na\n0.500000 0.825798 0.325798 Na\n0.500000 0.174202 0.674202 Na\n0.825798 0.500000 0.325798 Na\n0.148720 0.148720 0.297441 Cu\n0.148720 0.851280 0.000000 Cu\n0.851280 0.148720 0.000000 Cu\n0.851280 0.851280 0.702559 Cu\n0.705551 0.000000 0.705551 O\n0.000000 0.294449 0.294449 O\n0.000000 0.705551 0.705551 O\n0.294449 0.000000 0.294449 O\n",
"nsites": 12,
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"elements": [
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"density": 3.6640451241265923,
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"volume": 185.87506269368922,
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"formula_full": "Na4 Cu4 O4",
"formula_reduced": "NaCuO",
"formula_anonymous": "ABC",
"energy": -56.26826491999999,
"energy_per_atom": -4.689022076666666,
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"spacegroup": 139
},
{
"id": "mp-677067",
"created_at": "2022-09-04T14:48:15.204338Z",
"structure_string": "Ca3 Al4 Si8 Cl2 O24\n1.0\n9.417198 0.000000 0.000000\n-0.856955 9.447620 0.000000\n-0.702917 -0.992917 9.496883\nCa Al Si Cl O\n3 4 8 2 24\ndirect\n0.978397 0.978056 0.053807 Ca\n0.781375 0.748757 0.793569 Ca\n0.240666 0.209900 0.234396 Ca\n0.101608 0.884987 0.334424 Al\n0.669360 0.887299 0.108585 Al\n0.119723 0.656934 0.886840 Al\n0.883737 0.322937 0.109843 Al\n0.326779 0.882209 0.095248 Si\n0.103335 0.876035 0.671491 Si\n0.884073 0.669002 0.107817 Si\n0.107242 0.307774 0.885277 Si\n0.892471 0.116832 0.333932 Si\n0.324634 0.091127 0.876224 Si\n0.889857 0.106352 0.669917 Si\n0.670760 0.105394 0.887418 Si\n0.418961 0.231113 0.434401 Cl\n0.641545 0.549557 0.649745 Cl\n0.789558 0.002634 0.224511 O\n0.248135 0.888851 0.237697 O\n0.721173 0.953529 0.942998 O\n0.952400 0.954085 0.713457 O\n0.495428 0.902911 0.127731 O\n0.120216 0.870922 0.508962 O\n0.077630 0.720683 0.724477 O\n0.723930 0.716874 0.073549 O\n0.965457 0.775324 0.236370 O\n0.268201 0.755267 0.977164 O\n0.965135 0.723537 0.967223 O\n0.124007 0.476304 0.891266 O\n0.893838 0.504037 0.115971 O\n0.042994 0.249736 0.032228 O\n0.001548 0.235769 0.747159 O\n0.265785 0.247321 0.877704 O\n0.897605 0.273147 0.281846 O\n0.742184 0.233008 0.998632 O\n0.871206 0.107578 0.500698 O\n0.496267 0.099963 0.868583 O\n0.277561 0.038031 0.031032 O\n0.052945 0.062203 0.300299 O\n0.733256 0.106592 0.731428 O\n0.239020 0.977427 0.756080 O\n",
"nsites": 41,
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"formula_full": "Ca3 Al4 Si8 Cl2 O24",
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{
"id": "mp-1120811",
"created_at": "2022-09-04T14:48:15.216469Z",
"structure_string": "Ca16 O24\n1.0\n9.474120 0.000000 0.000000\n-3.770711 8.704306 0.000000\n-3.790944 -3.715847 7.863834\nCa O\n16 24\ndirect\n0.216212 0.466982 0.245473 Ca\n0.976138 0.751869 0.228770 Ca\n0.780881 0.532359 0.747083 Ca\n0.251795 0.231449 0.480165 Ca\n0.719279 0.969237 0.252951 Ca\n0.748176 0.769373 0.519297 Ca\n0.250462 0.733261 0.985016 Ca\n0.747335 0.267978 0.019659 Ca\n0.281072 0.026634 0.748726 Ca\n0.524930 0.248337 0.271677 Ca\n0.473836 0.752494 0.724521 Ca\n0.027010 0.250995 0.779729 Ca\n0.995336 0.494158 0.495652 Ca\n0.995632 0.998512 0.998493 Ca\n0.506440 0.504048 0.002970 Ca\n0.503619 0.002566 0.502109 Ca\n0.260248 0.240291 0.234755 O\n0.974980 0.004045 0.244882 O\n0.529418 0.021950 0.762593 O\n0.466458 0.722418 0.470415 O\n0.024789 0.763712 0.008931 O\n0.757493 0.519829 0.489011 O\n0.741842 0.732975 0.263940 O\n0.751382 0.504354 0.972738 O\n0.970366 0.232000 0.992708 O\n0.760592 0.227216 0.257728 O\n0.501284 0.741885 0.977979 O\n0.770077 0.030082 0.525863 O\n0.528222 0.272655 0.528061 O\n0.238559 0.976534 0.479669 O\n0.029320 0.000560 0.754963 O\n0.261297 0.264406 0.743090 O\n0.262415 0.505286 0.027343 O\n0.235981 0.763884 0.743789 O\n0.483671 0.255653 0.012437 O\n0.998863 0.476088 0.738934 O\n0.245435 0.482905 0.506126 O\n0.004782 0.525391 0.261560 O\n0.733791 0.756192 0.761386 O\n0.470584 0.979443 0.238810 O\n",
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"density": 2.62521308091353,
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"volume": 648.496100209335,
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"formula_full": "Ca16 O24",
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"energy": -248.12615718,
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{
"id": "mp-1174523",
"created_at": "2022-09-04T14:48:15.227388Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.883391 0.000000 0.000000\n-1.493388 6.349194 0.000000\n-2.940029 -1.475003 5.734233\nLi Mn Co O\n7 2 3 12\ndirect\n0.242355 0.173475 0.663600 Li\n0.757645 0.826525 0.336400 Li\n0.246520 0.499101 0.995122 Li\n0.756193 0.175584 0.664034 Li\n0.243807 0.824416 0.335966 Li\n0.753480 0.500899 0.004878 Li\n0.000000 0.500000 0.500000 Li\n0.997978 0.832596 0.828943 Mn\n0.002022 0.167404 0.171057 Mn\n0.500000 0.500000 0.500000 Co\n0.484527 0.820779 0.823445 Co\n0.515473 0.179221 0.176555 Co\n0.353147 0.845775 0.064438 O\n0.866177 0.521642 0.745527 O\n0.358244 0.169372 0.402556 O\n0.883200 0.848129 0.069990 O\n0.390847 0.517428 0.752372 O\n0.873102 0.159647 0.390427 O\n0.133823 0.478358 0.254473 O\n0.646853 0.154225 0.935562 O\n0.126898 0.840353 0.609573 O\n0.609153 0.482572 0.247628 O\n0.116800 0.151871 0.930010 O\n0.641756 0.830628 0.597444 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"created_at": "2022-09-04T14:48:15.251001Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.405585 4.719521 0.000000\n-3.405585 4.719521 0.000000\n0.000000 2.770207 7.079620\nFe O F\n6 1 11\ndirect\n0.659597 0.642015 0.847269 Fe\n0.335234 0.326357 0.668934 Fe\n0.673643 0.664766 0.331066 Fe\n0.357985 0.340403 0.152731 Fe\n0.002282 0.997718 0.500000 Fe\n0.978835 0.021165 0.000000 Fe\n0.690798 0.309202 0.000000 O\n0.631286 0.016267 0.674868 F\n0.983733 0.368714 0.325132 F\n0.905393 0.895280 0.305132 F\n0.236488 0.238626 0.969171 F\n0.563462 0.569797 0.633338 F\n0.761374 0.763512 0.030829 F\n0.430203 0.436538 0.366662 F\n0.104720 0.094607 0.694868 F\n0.375827 0.976807 0.326396 F\n0.023193 0.624173 0.673604 F\n0.285948 0.714052 0.000000 F\n",
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"updated_at": "2021-11-28T01:40:06.428000Z",
"spacegroup": 5
},
{
"id": "mp-1224282",
"created_at": "2022-09-04T14:48:15.261310Z",
"structure_string": "Hf1 Se1 S1\n1.0\n-1.856736 -3.216025 -0.000036\n-3.713532 0.000035 -0.000039\n-0.000104 -0.000053 -6.541794\nHf Se S\n1 1 1\ndirect\n0.000005 0.000005 0.012203 Hf\n0.333342 0.333341 0.763417 Se\n0.666653 0.666654 0.224380 S\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Se",
"S"
],
"chemical_system": "Hf-S-Se",
"density": 6.153388751240047,
"density_atomic": 0.03839860444927636,
"volume": 78.12783935840503,
"volume_molar": 15.683228196366104,
"formula_full": "Hf1 Se1 S1",
"formula_reduced": "HfSeS",
"formula_anonymous": "ABC",
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:45.822000Z",
"spacegroup": 156
},
{
"id": "mp-1195746",
"created_at": "2022-09-04T14:48:15.280329Z",
"structure_string": "Mg8 Si8 O24\n1.0\n8.896421 0.000000 0.000000\n0.000000 5.228710 0.000000\n0.000000 0.647749 9.384384\nMg Si O\n8 8 24\ndirect\n0.598958 0.250000 0.000000 Mg\n0.401042 0.750000 0.000000 Mg\n0.237785 0.250000 0.000000 Mg\n0.762215 0.750000 0.000000 Mg\n0.099029 0.250000 0.500000 Mg\n0.900971 0.750000 0.500000 Mg\n0.734706 0.250000 0.500000 Mg\n0.265294 0.750000 0.500000 Mg\n0.589923 0.635883 0.705358 Si\n0.589923 0.864117 0.294642 Si\n0.410077 0.364117 0.294642 Si\n0.410077 0.135883 0.705358 Si\n0.910340 0.060440 0.791108 Si\n0.910340 0.439560 0.208892 Si\n0.089660 0.939560 0.208892 Si\n0.089660 0.560440 0.791108 Si\n0.591966 0.603401 0.879739 O\n0.591966 0.896599 0.120261 O\n0.408034 0.396599 0.120261 O\n0.408034 0.103401 0.879739 O\n0.739268 0.552785 0.622223 O\n0.739268 0.947215 0.377777 O\n0.260732 0.447215 0.377777 O\n0.260732 0.052785 0.622223 O\n0.452894 0.440813 0.650827 O\n0.452894 0.059187 0.349173 O\n0.547106 0.559187 0.349173 O\n0.547106 0.940813 0.650827 O\n0.092066 0.575490 0.616926 O\n0.092066 0.924510 0.383074 O\n0.907934 0.424510 0.383074 O\n0.907934 0.075490 0.616926 O\n0.241559 0.588589 0.879471 O\n0.241559 0.911411 0.120529 O\n0.758441 0.411411 0.120529 O\n0.758441 0.088589 0.879471 O\n0.958587 0.758503 0.846145 O\n0.958587 0.741497 0.153855 O\n0.041413 0.241497 0.153855 O\n0.041413 0.258503 0.846145 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.0549792344867863,
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"volume": 436.5315647670951,
"volume_molar": 6.572136323026259,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
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"formation_energy": null,
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"energy_uncorrected": -287.08593971,
"band_gap": 4.4998000000000005,
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"total_magnetization": 0.0013207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.642000Z",
"spacegroup": 13
}
]
}