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{
"id": "mp-1183095",
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"structure_string": "Ac3 La1\n1.0\n-2.799516 2.799516 5.478356\n2.799516 -2.799516 5.478356\n2.799516 2.799516 -5.478356\nAc La\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 La\n",
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{
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{
"id": "mp-540582",
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"structure_string": "Ca4 Cr8 O16\n1.0\n5.138117 0.000017 0.000025\n0.000020 5.982896 -0.000012\n0.000055 -0.000023 11.167432\nCa Cr O\n4 8 16\ndirect\n0.852687 0.250009 0.750004 Ca\n0.147302 0.750010 0.250028 Ca\n0.537671 0.250009 0.249979 Ca\n0.462355 0.750007 0.750003 Ca\n0.507767 0.749875 0.009050 Cr\n0.492400 0.249895 0.990945 Cr\n0.999891 0.500180 0.500012 Cr\n0.999970 0.000070 0.499997 Cr\n0.507549 0.750133 0.490965 Cr\n0.492289 0.250088 0.509039 Cr\n0.000046 0.999926 0.999993 Cr\n0.000088 0.499813 0.000004 Cr\n0.844779 0.750126 0.401452 O\n0.844970 0.749866 0.098570 O\n0.155109 0.250127 0.598539 O\n0.155150 0.249866 0.901434 O\n0.178338 0.750123 0.590072 O\n0.178581 0.749871 0.909949 O\n0.821500 0.250118 0.409920 O\n0.821575 0.249876 0.090050 O\n0.663213 0.503373 0.601215 O\n0.663344 0.996605 0.898778 O\n0.336641 0.003396 0.398776 O\n0.336797 0.496628 0.101227 O\n0.336623 0.496790 0.398780 O\n0.336767 0.003184 0.101222 O\n0.663229 0.996843 0.601202 O\n0.663370 0.503194 0.898795 O\n",
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{
"id": "mp-1177696",
"created_at": "2022-09-04T14:40:43.072384Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.476434 0.000000 0.000000\n-0.041016 8.695241 0.000000\n-0.046879 -0.856682 9.978428\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.749640 0.886033 0.390778 Li\n0.735577 0.889545 0.881972 Li\n0.526362 0.708627 0.113360 Li\n0.981284 0.729722 0.645139 Li\n0.524170 0.727457 0.641984 Li\n0.258623 0.651634 0.873270 Li\n0.474252 0.274369 0.371880 Li\n0.025256 0.276583 0.372947 Li\n0.468887 0.278607 0.869258 Li\n0.027844 0.276845 0.869680 Li\n0.253160 0.115153 0.100688 Li\n0.251712 0.101009 0.624599 Li\n0.030182 0.754980 0.114133 Cr\n0.247999 0.665950 0.406722 Cr\n0.745053 0.335568 0.099865 Cr\n0.750102 0.334823 0.604554 Cr\n0.744450 0.588097 0.364590 P\n0.748989 0.589169 0.863825 P\n0.247365 0.414411 0.139650 P\n0.250003 0.411273 0.640582 P\n0.241228 0.969607 0.348883 C\n0.244379 0.960424 0.854770 C\n0.756865 0.034735 0.146493 C\n0.750841 0.033027 0.646914 C\n0.251374 0.953536 0.474066 O\n0.780206 0.896667 0.190258 O\n0.239330 0.932760 0.980066 O\n0.236454 0.839735 0.266649 O\n0.749814 0.894648 0.687728 O\n0.245805 0.849427 0.760157 O\n0.934122 0.685411 0.420269 O\n0.561684 0.688068 0.424720 O\n0.942114 0.683180 0.919941 O\n0.561920 0.686972 0.915073 O\n0.254223 0.580659 0.094886 O\n0.736003 0.580412 0.209377 O\n0.250861 0.577231 0.595133 O\n0.756362 0.580400 0.708247 O\n0.249534 0.418430 0.294665 O\n0.745968 0.421643 0.408721 O\n0.250052 0.422149 0.795107 O\n0.746249 0.422004 0.908024 O\n0.059190 0.317695 0.081376 O\n0.431420 0.316093 0.079891 O\n0.435905 0.312674 0.583279 O\n0.063368 0.312526 0.581859 O\n0.740420 0.154473 0.233266 O\n0.239510 0.101304 0.299150 O\n0.751247 0.153505 0.735402 O\n0.751693 0.051001 0.020877 O\n0.249750 0.104942 0.823753 O\n0.751198 0.054805 0.521523 O\n",
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"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
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{
"id": "mp-20369",
"created_at": "2022-09-04T14:40:42.323008Z",
"structure_string": "Ce1 In3\n1.0\n4.707620 0.000000 0.000000\n0.000000 4.707620 0.000000\n0.000000 0.000000 4.707620\nCe In\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
"id": "mp-849225",
"created_at": "2022-09-04T14:40:43.796839Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.176225 0.000000 0.000000\n1.101458 9.290213 0.000000\n1.633234 3.643220 8.797010\nLi Mn B O\n6 8 8 24\ndirect\n0.536094 0.871575 0.781423 Li\n0.023036 0.349760 0.783408 Li\n0.463906 0.128425 0.218577 Li\n0.530889 0.370720 0.282637 Li\n0.976964 0.650240 0.216592 Li\n0.469111 0.629280 0.717363 Li\n0.252385 0.045490 0.952484 Mn\n0.747615 0.954510 0.047516 Mn\n0.238042 0.956002 0.555840 Mn\n0.242800 0.452338 0.049837 Mn\n0.761958 0.043998 0.444160 Mn\n0.757200 0.547662 0.950163 Mn\n0.253576 0.559280 0.449016 Mn\n0.746424 0.440720 0.550984 Mn\n0.101545 0.782387 0.891145 B\n0.590374 0.783834 0.383550 B\n0.580080 0.285214 0.883050 B\n0.091700 0.288138 0.376567 B\n0.898455 0.217613 0.108855 B\n0.409626 0.216166 0.616450 B\n0.419920 0.714786 0.116950 B\n0.908300 0.711862 0.623433 B\n0.256209 0.777682 0.771348 O\n0.032254 0.920771 0.909835 O\n0.497015 0.854434 0.995890 O\n0.723682 0.775635 0.259011 O\n0.520189 0.927992 0.397090 O\n0.502985 0.145566 0.004110 O\n0.012253 0.147588 0.483814 O\n0.740534 0.277753 0.771166 O\n0.259811 0.281446 0.264593 O\n0.987747 0.852412 0.516186 O\n0.967746 0.079229 0.090165 O\n0.479811 0.072008 0.602910 O\n0.501662 0.427544 0.892894 O\n0.009773 0.430298 0.385150 O\n0.017373 0.646304 0.003567 O\n0.743791 0.222318 0.228652 O\n0.276318 0.224365 0.740989 O\n0.982627 0.353696 0.996433 O\n0.478463 0.352437 0.494504 O\n0.498338 0.572456 0.107106 O\n0.259466 0.722247 0.228834 O\n0.521537 0.647563 0.505496 O\n0.990227 0.569702 0.614850 O\n0.740189 0.718554 0.735407 O\n",
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{
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{
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"structure_string": "U2 Si4 Pt4\n1.0\n4.188011 0.000000 0.000000\n0.000000 4.188011 0.000000\n0.000000 0.000000 9.918456\nU Si Pt\n2 4 4\ndirect\n0.000000 0.500000 0.253666 U\n0.500000 0.000000 0.746334 U\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.864561 Si\n0.500000 0.000000 0.135439 Si\n0.000000 0.500000 0.623096 Pt\n0.500000 0.000000 0.376904 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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{
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{
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"structure_string": "Al1 Pd1\n1.0\n3.077566 0.000000 0.000000\n0.000000 3.077566 0.000000\n0.000000 0.000000 3.077566\nAl Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "mp-1104963",
"created_at": "2022-09-04T14:40:43.909509Z",
"structure_string": "Er1 Fe6 Ge6\n1.0\n5.114135 0.000000 0.000000\n-2.557067 4.428971 0.000000\n0.000000 0.000000 8.120075\nEr Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.749794 Fe\n0.500000 0.000000 0.749794 Fe\n0.000000 0.500000 0.749794 Fe\n0.500000 0.500000 0.250206 Fe\n0.500000 0.000000 0.250206 Fe\n0.000000 0.500000 0.250206 Fe\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.653842 Ge\n0.000000 0.000000 0.346158 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Ge"
],
"chemical_system": "Er-Fe-Ge",
"density": 8.470228192186374,
"density_atomic": 0.0706819116794336,
"volume": 183.92258628996058,
"volume_molar": 8.520059258318375,
"formula_full": "Er1 Fe6 Ge6",
"formula_reduced": "Er(FeGe)6",
"formula_anonymous": "AB6C6",
"energy": -86.73771144,
"energy_per_atom": -6.672131649230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.73771144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5146008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.122000Z",
"spacegroup": 191
},
{
"id": "mp-752462",
"created_at": "2022-09-04T14:40:52.887050Z",
"structure_string": "Cr1 Co2 O6\n1.0\n1.423723 6.308086 0.000000\n-1.423723 6.308086 0.000000\n0.000000 1.375971 5.634354\nCr Co O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Cr\n0.667710 0.667710 0.161668 Co\n0.332290 0.332290 0.838332 Co\n0.159496 0.159496 0.378735 O\n0.486088 0.486088 0.727818 O\n0.819912 0.819912 0.052445 O\n0.513912 0.513912 0.272182 O\n0.840504 0.840504 0.621265 O\n0.180088 0.180088 0.947555 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-O",
"density": 4.362174680499507,
"density_atomic": 0.08892938264836228,
"volume": 101.20389607996164,
"volume_molar": 6.771823418377124,
"formula_full": "Cr1 Co2 O6",
"formula_reduced": "Cr(CoO3)2",
"formula_anonymous": "AB2C6",
"energy": -65.44088508,
"energy_per_atom": -7.271209453333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.04388508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9983932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.781000Z",
"spacegroup": 12
}
]
}