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{
"id": "mp-1245083",
"created_at": "2022-09-04T14:46:30.922829Z",
"structure_string": "Cr24 Fe8 O48\n1.0\n10.715729 -0.466426 0.032857\n-0.456452 8.980461 -0.341514\n0.008871 -0.348438 10.414260\nCr Fe O\n24 8 48\ndirect\n0.347464 0.791813 0.445792 Cr\n0.094229 0.916149 0.442122 Cr\n0.917859 0.893377 0.021699 Cr\n0.673311 0.189980 0.737233 Cr\n0.718503 0.434427 0.056029 Cr\n0.169838 0.066642 0.015448 Cr\n0.146786 0.244114 0.590634 Cr\n0.642273 0.829990 0.991847 Cr\n0.916597 0.525499 0.314582 Cr\n0.852094 0.130443 0.522997 Cr\n0.938325 0.291942 0.866281 Cr\n0.016002 0.973397 0.720388 Cr\n0.564887 0.538266 0.858436 Cr\n0.339995 0.134677 0.743000 Cr\n0.699644 0.488355 0.581889 Cr\n0.197941 0.405623 0.891848 Cr\n0.344572 0.238826 0.313353 Cr\n0.775512 0.762266 0.259719 Cr\n0.115604 0.631861 0.678804 Cr\n0.591694 0.964960 0.416726 Cr\n0.822910 0.177666 0.171893 Cr\n0.127170 0.707864 0.956167 Cr\n0.422589 0.432907 0.562766 Cr\n0.077193 0.211051 0.263794 Cr\n0.376107 0.848956 0.900064 Fe\n0.503822 0.579977 0.305041 Fe\n0.527467 0.163462 0.984505 Fe\n0.372291 0.933282 0.190688 Fe\n0.177587 0.535339 0.411669 Fe\n0.848066 0.749927 0.534973 Fe\n0.599229 0.854927 0.683454 Fe\n0.606466 0.269905 0.320573 Fe\n0.989465 0.193537 0.691038 O\n0.478773 0.798460 0.305259 O\n0.098178 0.252773 0.948395 O\n0.514368 0.098115 0.768523 O\n0.743873 0.106527 0.356046 O\n0.184843 0.046867 0.656660 O\n0.646535 0.618986 0.021747 O\n0.980217 0.729967 0.064685 O\n0.934698 0.946584 0.550589 O\n0.056072 0.495620 0.834898 O\n0.986492 0.744865 0.692384 O\n0.715021 0.692359 0.647729 O\n0.117277 0.457479 0.569179 O\n0.473562 0.096428 0.330353 O\n0.576542 0.443990 0.446612 O\n0.175210 0.735166 0.524922 O\n0.753160 0.296609 0.609505 O\n0.059048 0.934182 0.899265 O\n0.661162 0.246005 0.134848 O\n0.800194 0.856631 0.901129 O\n0.234895 0.553221 0.005663 O\n0.462911 0.894653 0.547674 O\n0.858553 0.537105 0.484528 O\n0.073160 0.581469 0.281951 O\n0.326684 0.125556 0.924634 O\n0.242433 0.871054 0.038606 O\n0.206156 0.363607 0.307552 O\n0.359656 0.583016 0.446077 O\n0.275851 0.335494 0.735850 O\n0.627529 0.340958 0.897994 O\n0.921872 0.761429 0.344667 O\n0.054008 0.142420 0.433640 O\n0.766560 0.551763 0.226598 O\n0.253589 0.893357 0.349002 O\n0.985859 0.069741 0.125299 O\n0.922075 0.315249 0.289223 O\n0.448082 0.371955 0.235186 O\n0.870217 0.336220 0.037495 O\n0.320429 0.256328 0.495854 O\n0.696478 0.790420 0.412905 O\n0.234676 0.713103 0.793508 O\n0.505729 0.953234 0.039852 O\n0.237412 0.122466 0.197488 O\n0.544063 0.448750 0.684520 O\n0.765402 0.897691 0.138936 O\n0.692548 0.029581 0.595128 O\n0.798316 0.141904 0.831958 O\n0.529732 0.756903 0.838809 O\n",
"nsites": 80,
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"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.0946343322916485,
"density_atomic": 0.08010424048852455,
"volume": 998.6986895089595,
"volume_molar": 7.517880106313111,
"formula_full": "Cr24 Fe8 O48",
"formula_reduced": "Cr3FeO6",
"formula_anonymous": "AB3C6",
"energy": -681.7725261199998,
"energy_per_atom": -8.522156576499999,
"energy_above_hull": null,
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"energy_uncorrected": -582.77252612,
"band_gap": 0.4726999999999997,
"is_gap_direct": true,
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"total_magnetization": 99.9995112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.179000Z",
"spacegroup": 1
},
{
"id": "mp-1238789",
"created_at": "2022-09-04T14:46:28.993186Z",
"structure_string": "Cs2 Pb4 I10\n1.0\n-4.599408 4.599408 8.416712\n4.599408 -4.599408 8.416712\n4.599408 4.599408 -8.416712\nCs Pb I\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.833360 0.333360 0.166720 Pb\n0.666640 0.833360 0.500000 Pb\n0.333360 0.166640 0.500000 Pb\n0.166640 0.666640 0.833280 Pb\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.972925 0.781148 0.500000 I\n0.781148 0.281148 0.808223 I\n0.472925 0.972925 0.191777 I\n0.281148 0.472925 0.500000 I\n0.718852 0.527075 0.500000 I\n0.527075 0.027075 0.808223 I\n0.218852 0.718852 0.191777 I\n0.027075 0.218852 0.500000 I\n",
"nsites": 16,
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"elements": [
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"Pb",
"I"
],
"chemical_system": "Cs-I-Pb",
"density": 5.510956267572832,
"density_atomic": 0.02246537393934482,
"volume": 712.2071523580712,
"volume_molar": 26.806323261119193,
"formula_full": "Cs2 Pb4 I10",
"formula_reduced": "CsPb2I5",
"formula_anonymous": "AB2C5",
"energy": -49.46359628,
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"updated_at": "2021-11-28T01:37:39.336000Z",
"spacegroup": 140
},
{
"id": "mp-1213991",
"created_at": "2022-09-04T14:46:30.939531Z",
"structure_string": "Ca4 Mn4 Si4 O16\n1.0\n4.995497 0.000000 0.000000\n0.000000 6.595199 0.000000\n0.000000 0.000000 11.248093\nCa Mn Si O\n4 4 4 16\ndirect\n0.022406 0.750000 0.723077 Ca\n0.977594 0.250000 0.276923 Ca\n0.522406 0.250000 0.776923 Ca\n0.477594 0.750000 0.223077 Ca\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\n0.585224 0.750000 0.914655 Si\n0.414776 0.250000 0.085345 Si\n0.085224 0.250000 0.585345 Si\n0.914776 0.750000 0.414655 Si\n0.719320 0.549720 0.847736 O\n0.280680 0.450280 0.152264 O\n0.219320 0.450280 0.652264 O\n0.280680 0.049720 0.152264 O\n0.780680 0.549720 0.347736 O\n0.719320 0.950280 0.847736 O\n0.780680 0.950280 0.347736 O\n0.219320 0.049720 0.652264 O\n0.769864 0.750000 0.549875 O\n0.230136 0.250000 0.450125 O\n0.269864 0.250000 0.950125 O\n0.730136 0.750000 0.049875 O\n0.258340 0.750000 0.917819 O\n0.741660 0.250000 0.082181 O\n0.758340 0.250000 0.582181 O\n0.241660 0.750000 0.417819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.3534774200931814,
"density_atomic": 0.07555662077655809,
"volume": 370.58301062462516,
"volume_molar": 7.970368047307385,
"formula_full": "Ca4 Mn4 Si4 O16",
"formula_reduced": "CaMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -231.06818879,
"energy_per_atom": -8.25243531392857,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.815000Z",
"spacegroup": 62
},
{
"id": "mp-1031799",
"created_at": "2022-09-04T14:46:28.999699Z",
"structure_string": "Sr1 Mg6 Ni1 O8\n1.0\n8.704861 0.000000 0.000000\n0.000000 4.470366 0.000000\n0.000000 0.000000 4.470366\nSr Mg Ni O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259057 0.000000 0.500000 Mg\n0.740943 0.000000 0.500000 Mg\n0.259057 0.500000 0.000000 Mg\n0.740943 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.251137 0.000000 0.000000 O\n0.748863 0.000000 0.000000 O\n0.272789 0.500000 0.500000 O\n0.727211 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Sr",
"density": 4.0104552807196,
"density_atomic": 0.09197546227087916,
"volume": 173.9594409743548,
"volume_molar": 6.547551500490477,
"formula_full": "Sr1 Mg6 Ni1 O8",
"formula_reduced": "SrMg6NiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.76552443,
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"updated_at": "2021-11-28T01:37:42.300000Z",
"spacegroup": 123
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{
"id": "mp-557248",
"created_at": "2022-09-04T14:46:30.987259Z",
"structure_string": "H28 C4 N12 O12\n1.0\n11.560327 0.000000 0.000000\n0.000000 3.810723 0.000000\n0.000000 2.207725 11.379856\nH C N O\n28 4 12 12\ndirect\n0.846432 0.514242 0.534834 H\n0.848588 0.285201 0.063456 H\n0.619110 0.439847 0.850638 H\n0.242505 0.511648 0.185409 H\n0.601920 0.652367 0.452177 H\n0.840217 0.729240 0.089421 H\n0.898080 0.652367 0.952177 H\n0.159783 0.270760 0.910579 H\n0.380890 0.560153 0.149362 H\n0.153568 0.485758 0.465166 H\n0.119110 0.560153 0.649362 H\n0.659783 0.729240 0.589421 H\n0.651412 0.285201 0.563456 H\n0.742505 0.488352 0.314591 H\n0.257495 0.511648 0.685409 H\n0.796374 0.879795 0.435287 H\n0.703626 0.879795 0.935287 H\n0.653568 0.514242 0.034834 H\n0.151412 0.714799 0.936544 H\n0.101920 0.347633 0.047823 H\n0.346432 0.485758 0.965166 H\n0.757495 0.488352 0.814591 H\n0.203626 0.120205 0.564713 H\n0.340217 0.270760 0.410579 H\n0.348588 0.714799 0.436544 H\n0.296374 0.120205 0.064713 H\n0.398080 0.347633 0.547823 H\n0.880890 0.439847 0.350638 H\n0.665306 0.563820 0.522081 C\n0.834694 0.563820 0.022081 C\n0.165306 0.436180 0.977919 C\n0.334694 0.436180 0.477919 C\n0.217085 0.395043 0.529628 N\n0.798042 0.384123 0.382014 N\n0.298042 0.615877 0.117986 N\n0.717085 0.604957 0.970372 N\n0.701958 0.384123 0.882014 N\n0.932835 0.055580 0.700628 N\n0.567165 0.055580 0.200628 N\n0.201958 0.615877 0.617986 N\n0.782915 0.604957 0.470372 N\n0.282915 0.395043 0.029628 N\n0.432835 0.944420 0.799372 N\n0.067165 0.944420 0.299372 N\n0.005339 0.922468 0.777162 O\n0.463671 0.691475 0.883608 O\n0.171022 0.054033 0.296054 O\n0.536329 0.308525 0.116392 O\n0.671022 0.945967 0.203946 O\n0.036329 0.691475 0.383608 O\n0.505339 0.077532 0.722838 O\n0.494661 0.922468 0.277162 O\n0.994661 0.077532 0.222838 O\n0.328978 0.054033 0.796054 O\n0.828978 0.945967 0.703946 O\n0.963671 0.308525 0.616392 O\n",
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"volume": 501.3191177040969,
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"formula_full": "H28 C4 N12 O12",
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"energy": -320.41199355000003,
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:47:26.539666Z",
"structure_string": "Mn1 Cd1 S2\n1.0\n2.049763 -3.550294 0.000000\n2.049763 3.550294 0.000000\n0.000000 0.000000 6.644164\nMn Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.001471 Mn\n0.666667 0.333333 0.498201 Cd\n0.666667 0.333333 0.111797 S\n0.000000 0.000000 0.638532 S\n",
"nsites": 4,
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"formula_full": "Mn1 Cd1 S2",
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"energy": -21.64658877,
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"updated_at": "2021-11-28T01:38:09.669000Z",
"spacegroup": 156
},
{
"id": "mp-1027537",
"created_at": "2022-09-04T14:46:28.555400Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n1.611953 -2.791984 0.000000\n1.611953 2.791984 0.000000\n0.000000 0.000000 36.415920\nMo W Se S\n3 1 2 6\ndirect\n0.333333 0.666667 0.093911 Mo\n0.333333 0.666667 0.469651 Mo\n0.666667 0.333333 0.281806 Mo\n0.666667 0.333333 0.657524 W\n0.333333 0.666667 0.328805 Se\n0.333333 0.666667 0.234777 Se\n0.333333 0.666667 0.700458 S\n0.666667 0.333333 0.051174 S\n0.666667 0.333333 0.426986 S\n0.666667 0.333333 0.136638 S\n0.666667 0.333333 0.512389 S\n0.333333 0.666667 0.614627 S\n",
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"volume": 327.7831179059401,
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"formula_full": "Mo3 W1 Se2 S6",
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{
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