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{
"id": "mp-1211011",
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"formula_full": "Na24 Tb8 P16 O64",
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{
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"created_at": "2022-09-04T14:47:57.078910Z",
"structure_string": "Sr2 Mg10 N8\n1.0\n8.381749 0.000000 0.000000\n0.000000 6.772057 0.000000\n0.000000 0.000000 5.291714\nSr Mg N\n2 10 8\ndirect\n0.750000 0.250000 0.717763 Sr\n0.250000 0.750000 0.282237 Sr\n0.572161 0.503702 0.267148 Mg\n0.927839 0.503702 0.267148 Mg\n0.572161 0.996298 0.267148 Mg\n0.927839 0.996298 0.267148 Mg\n0.427839 0.496298 0.732852 Mg\n0.072161 0.496298 0.732852 Mg\n0.427839 0.003702 0.732852 Mg\n0.072161 0.003702 0.732852 Mg\n0.750000 0.750000 0.769033 Mg\n0.250000 0.250000 0.230967 Mg\n0.750000 0.989605 0.010170 N\n0.750000 0.510395 0.010170 N\n0.250000 0.010395 0.989830 N\n0.250000 0.489605 0.989830 N\n0.522151 0.750000 0.523539 N\n0.977849 0.750000 0.523539 N\n0.477849 0.250000 0.476461 N\n0.022151 0.250000 0.476461 N\n",
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"elements": [
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"volume": 300.36658723782284,
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"formula_full": "Sr2 Mg10 N8",
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"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:38:18.640000Z",
"spacegroup": 59
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{
"id": "mp-1097426",
"created_at": "2022-09-04T14:47:57.086679Z",
"structure_string": "Ca2 Hg1 Pd1\n1.0\n-5.913170 6.169882 8.703055\n5.913170 -6.169882 8.703055\n5.913170 6.169882 -8.703055\nCa Hg Pd\n2 1 1\ndirect\n0.000000 0.217905 0.217905 Ca\n0.000000 0.782095 0.782095 Ca\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Ca2 Hg1 Pd1",
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"spacegroup": 71
},
{
"id": "mp-752731",
"created_at": "2022-09-04T14:47:57.144352Z",
"structure_string": "Li2 Cr1 Si7 O16\n1.0\n4.063725 6.587300 -0.116681\n-3.992266 6.550988 0.062210\n-3.053152 -0.042586 6.589809\nLi Cr Si O\n2 1 7 16\ndirect\n0.457478 0.706846 0.720905 Li\n0.771348 0.383433 0.363665 Li\n0.859793 0.358440 0.871301 Cr\n0.404383 0.813277 0.137637 Si\n0.173006 0.587011 0.155222 Si\n0.815524 0.824739 0.721275 Si\n0.200608 0.125499 0.706199 Si\n0.161119 0.193372 0.275028 Si\n0.794503 0.839792 0.282333 Si\n0.546942 0.206987 0.840463 Si\n0.051774 0.707647 0.907511 O\n0.342144 0.882477 0.890386 O\n0.239921 0.021788 0.164738 O\n0.019546 0.686809 0.272399 O\n0.304404 0.258068 0.766904 O\n0.719521 0.679580 0.747055 O\n0.379176 0.612889 0.223140 O\n0.255098 0.051352 0.519672 O\n0.841939 0.870740 0.498867 O\n0.547106 0.419172 0.789798 O\n0.652171 0.726889 0.264287 O\n0.268680 0.333101 0.236032 O\n0.952305 0.257328 0.651604 O\n0.670579 0.056296 0.728037 O\n0.662235 0.064868 0.091286 O\n0.908697 0.331600 0.174258 O\n",
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"formula_full": "Li2 Cr1 Si7 O16",
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{
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"structure_string": "Sb1 Te2\n1.0\n2.227267 -3.857739 0.000000\n2.227267 3.857739 0.000000\n0.000000 0.000000 5.627354\nSb Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Sb\n0.666667 0.333333 0.313347 Te\n0.333333 0.666667 0.686653 Te\n",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672842 -2.897448 0.000000\n1.672842 2.897448 0.000000\n0.000000 0.000000 38.119104\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331823 Te\n0.333333 0.666667 0.231685 Te\n0.333333 0.666667 0.093915 Mo\n0.333333 0.666667 0.469712 Mo\n0.666667 0.333333 0.281761 W\n0.666667 0.333333 0.657543 W\n0.333333 0.666667 0.701518 Se\n0.666667 0.333333 0.425948 Se\n0.666667 0.333333 0.513446 Se\n0.333333 0.666667 0.613566 Se\n0.666667 0.333333 0.054142 S\n0.666667 0.333333 0.133689 S\n",
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{
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"structure_string": "Ca2 Cr4 S8\n1.0\n-3.670363 3.670363 5.465123\n3.670363 -3.670363 5.465123\n3.670363 3.670363 -5.465123\nCa Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.875000 0.125000 0.750000 Cr\n0.682600 0.901095 0.781505 S\n0.098905 0.880409 0.781505 S\n0.098905 0.317400 0.218495 S\n0.067400 0.348905 0.718495 S\n0.630409 0.348905 0.281505 S\n0.651095 0.369591 0.718495 S\n0.119591 0.901095 0.218495 S\n0.651095 0.932600 0.281505 S\n",
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{
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{
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"structure_string": "K2 Li1 Mo1 Cl6\n1.0\n0.000000 5.034784 5.034784\n5.034784 0.000000 5.034784\n5.034784 5.034784 0.000000\nK Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.755706 0.244294 0.244294 Cl\n0.244294 0.244294 0.755706 Cl\n0.244294 0.755706 0.755706 Cl\n0.244294 0.755706 0.244294 Cl\n0.755706 0.244294 0.755706 Cl\n0.755706 0.755706 0.244294 Cl\n",
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{
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"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.727884 0.000000 0.000000\n-2.011150 9.728871 0.000000\n-2.955059 -5.436612 7.845454\nMn H C S N\n2 42 14 6 2\ndirect\n0.182839 0.107518 0.462361 Mn\n0.817161 0.892482 0.537639 Mn\n0.883098 0.002584 0.881114 H\n0.462431 0.665105 0.475286 H\n0.614870 0.117901 0.738079 H\n0.288401 0.486001 0.554723 H\n0.813938 0.533618 0.618540 H\n0.536451 0.528449 0.700592 H\n0.843488 0.760806 0.868545 H\n0.362828 0.348800 0.777995 H\n0.069888 0.798321 0.236663 H\n0.156512 0.239194 0.131455 H\n0.116902 0.997416 0.118886 H\n0.591820 0.883094 0.200855 H\n0.151467 0.640849 0.368076 H\n0.036141 0.855739 0.072026 H\n0.577840 0.083366 0.314435 H\n0.038820 0.745227 0.822111 H\n0.186062 0.466382 0.381460 H\n0.848533 0.359151 0.631924 H\n0.463549 0.471551 0.299408 H\n0.733192 0.256028 0.115761 H\n0.514800 0.867683 0.072505 H\n0.871943 0.593386 0.854072 H\n0.128057 0.406614 0.145928 H\n0.422160 0.916634 0.685565 H\n0.537569 0.334895 0.524714 H\n0.746244 0.338007 0.461231 H\n0.961180 0.254773 0.177889 H\n0.385891 0.729525 0.696128 H\n0.408180 0.116906 0.799145 H\n0.637172 0.651200 0.222005 H\n0.485200 0.132317 0.927495 H\n0.253756 0.661993 0.538769 H\n0.963859 0.144261 0.927974 H\n0.715215 0.368688 0.824093 H\n0.614109 0.270475 0.303872 H\n0.385130 0.882099 0.261921 H\n0.930112 0.201679 0.763337 H\n0.558489 0.633574 0.094873 H\n0.441511 0.366426 0.905127 H\n0.284785 0.631312 0.175907 H\n0.711599 0.513999 0.445277 H\n0.266808 0.743972 0.884239 H\n0.475262 0.400263 0.776049 C\n0.062490 0.279660 0.198515 C\n0.521641 0.162531 0.797949 C\n0.242618 0.594689 0.308036 C\n0.027816 0.875811 0.175553 C\n0.654184 0.385247 0.516951 C\n0.757382 0.405311 0.691964 C\n0.345816 0.614753 0.483049 C\n0.524738 0.599737 0.223951 C\n0.606389 0.204899 0.236720 C\n0.393611 0.795101 0.763280 C\n0.972184 0.124189 0.824447 C\n0.478359 0.837469 0.202051 C\n0.937510 0.720340 0.801485 C\n0.806973 0.839017 0.329975 S\n0.554360 0.783520 0.807053 S\n0.193027 0.160983 0.670025 S\n0.967277 0.179460 0.427354 S\n0.445640 0.216480 0.192947 S\n0.032723 0.820540 0.572646 S\n0.602300 0.338274 0.695489 N\n0.397700 0.661726 0.304511 N\n",
"nsites": 66,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638231057477,
"density_atomic": 0.08888838733675243,
"volume": 742.5041895513292,
"volume_molar": 6.7749465823754935,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -222.71703064,
"energy_per_atom": -3.374500464242424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.97703064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8880104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.712000Z",
"spacegroup": 2
},
{
"id": "mp-1209648",
"created_at": "2022-09-04T14:47:57.176107Z",
"structure_string": "Pr4 Cu20 Sn4\n1.0\n0.000000 -5.088605 0.000000\n-8.360997 0.000000 0.000000\n0.000000 0.000000 -10.659249\nPr Cu Sn\n4 20 4\ndirect\n0.750000 0.744980 0.439118 Pr\n0.250000 0.255020 0.560882 Pr\n0.250000 0.755020 0.939118 Pr\n0.750000 0.244980 0.060882 Pr\n0.750000 0.684880 0.755353 Cu\n0.250000 0.315120 0.244647 Cu\n0.250000 0.815120 0.255353 Cu\n0.750000 0.184880 0.744647 Cu\n0.501038 0.934010 0.686952 Cu\n0.498962 0.065990 0.313048 Cu\n0.498962 0.565990 0.186952 Cu\n0.001038 0.065990 0.313048 Cu\n0.501038 0.434010 0.813048 Cu\n0.998962 0.934010 0.686952 Cu\n0.998962 0.434010 0.813048 Cu\n0.001038 0.565990 0.186952 Cu\n0.750000 0.583772 0.983085 Cu\n0.250000 0.416228 0.016915 Cu\n0.250000 0.916228 0.483085 Cu\n0.750000 0.083772 0.516915 Cu\n0.750000 0.939081 0.894366 Cu\n0.250000 0.060919 0.105634 Cu\n0.250000 0.560919 0.394366 Cu\n0.750000 0.439081 0.605634 Cu\n0.750000 0.858355 0.139120 Sn\n0.250000 0.141645 0.860880 Sn\n0.250000 0.641645 0.639120 Sn\n0.750000 0.358355 0.360880 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"Sn"
],
"chemical_system": "Cu-Pr-Sn",
"density": 8.4559630359691,
"density_atomic": 0.06174113599854877,
"volume": 453.5063948395466,
"volume_molar": 9.75385480458531,
"formula_full": "Pr4 Cu20 Sn4",
"formula_reduced": "PrCu5Sn",
"formula_anonymous": "ABC5",
"energy": -123.95864959,
"energy_per_atom": -4.427094628214285,
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"updated_at": "2021-11-28T01:38:16.277000Z",
"spacegroup": 62
},
{
"id": "mp-1220729",
"created_at": "2022-09-04T14:47:57.210376Z",
"structure_string": "Nb2 H8 Se4\n1.0\n1.938874 3.422651 0.000000\n-1.938874 3.422651 0.000000\n0.000000 0.200134 12.535236\nNb H Se\n2 8 4\ndirect\n0.335362 0.335362 0.240882 Nb\n0.664638 0.664638 0.759118 Nb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.669014 0.165408 0.119835 H\n0.165411 0.165411 0.122157 H\n0.165408 0.669014 0.119835 H\n0.330986 0.834592 0.880165 H\n0.834589 0.834589 0.877843 H\n0.834592 0.330986 0.880165 H\n0.335405 0.335405 0.884033 Se\n0.664595 0.664595 0.115967 Se\n0.659464 0.659464 0.375708 Se\n0.340536 0.340536 0.624292 Se\n",
"nsites": 14,
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"elements": [
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"H",
"Se"
],
"chemical_system": "H-Nb-Se",
"density": 5.087482023417741,
"density_atomic": 0.08414984512052569,
"volume": 166.36988434082267,
"volume_molar": 7.156449012323956,
"formula_full": "Nb2 H8 Se4",
"formula_reduced": "Nb(H2Se)2",
"formula_anonymous": "AB2C4",
"energy": -55.93565613,
"energy_per_atom": -3.995404009285714,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:20.239000Z",
"spacegroup": 12
}
]
}