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{
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"results": [
{
"id": "mp-1247052",
"created_at": "2022-09-04T14:43:58.936336Z",
"structure_string": "Ca6 Ru6 N10\n1.0\n5.961183 0.035419 -0.100052\n-0.637441 6.894727 0.175704\n-2.226306 -2.639254 7.563411\nCa Ru N\n6 6 10\ndirect\n0.814424 0.419959 0.617686 Ca\n0.185576 0.580041 0.382314 Ca\n0.665718 0.877595 0.884167 Ca\n0.334282 0.122405 0.115833 Ca\n0.644374 0.661850 0.185629 Ca\n0.355626 0.338150 0.814371 Ca\n0.921130 0.317032 0.981092 Ru\n0.078870 0.682968 0.018908 Ru\n0.699445 0.938720 0.560072 Ru\n0.300555 0.061280 0.439928 Ru\n0.127609 0.859168 0.719312 Ru\n0.872391 0.140832 0.280688 Ru\n0.962247 0.092485 0.802296 N\n0.037753 0.907515 0.197704 N\n0.856482 0.701192 0.496985 N\n0.143518 0.298808 0.503015 N\n0.734669 0.536989 0.896917 N\n0.265331 0.463011 0.103083 N\n0.380492 0.905183 0.611464 N\n0.619508 0.094817 0.388536 N\n0.310068 0.771099 0.920894 N\n0.689932 0.228901 0.079106 N\n",
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"elements": [
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"formula_full": "Ca6 Ru6 N10",
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"spacegroup": 2
},
{
"id": "mp-11476",
"created_at": "2022-09-04T14:43:58.939018Z",
"structure_string": "Ho1 Ir1\n1.0\n3.413424 0.000000 0.000000\n0.000000 3.413424 0.000000\n0.000000 0.000000 3.413424\nHo Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Ho-Ir",
"density": 14.911652689787244,
"density_atomic": 0.050287411644676136,
"volume": 39.77138481757069,
"volume_molar": 11.975443879576883,
"formula_full": "Ho1 Ir1",
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"formula_anonymous": "AB",
"energy": -15.19372961,
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"updated_at": "2021-11-28T01:36:08.302000Z",
"spacegroup": 221
},
{
"id": "mp-1043523",
"created_at": "2022-09-04T14:43:58.939725Z",
"structure_string": "Mn4 Zn4 Si16 O40\n1.0\n7.371357 0.000000 0.000000\n0.000000 7.371357 0.000000\n0.000000 0.000000 14.964279\nMn Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.557301 Mn\n0.000000 0.500000 0.942699 Mn\n0.000000 0.500000 0.442699 Mn\n0.500000 0.000000 0.057301 Mn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.151626 0.236381 0.645804 Si\n0.848374 0.763619 0.645804 Si\n0.236381 0.151626 0.854196 Si\n0.736381 0.348374 0.645804 Si\n0.263619 0.651626 0.645804 Si\n0.348374 0.736381 0.854196 Si\n0.651626 0.263619 0.854196 Si\n0.763619 0.848374 0.854196 Si\n0.348374 0.263619 0.354196 Si\n0.651626 0.736381 0.354196 Si\n0.263619 0.348374 0.145804 Si\n0.763619 0.151626 0.354196 Si\n0.236381 0.848374 0.354196 Si\n0.151626 0.763619 0.145804 Si\n0.848374 0.236381 0.145804 Si\n0.736381 0.651626 0.145804 Si\n0.222597 0.085595 0.575176 O\n0.777403 0.914405 0.575176 O\n0.085595 0.222597 0.924824 O\n0.585595 0.277403 0.575176 O\n0.414405 0.722597 0.575176 O\n0.277403 0.585595 0.924824 O\n0.722597 0.414405 0.924824 O\n0.914405 0.777403 0.924824 O\n0.277403 0.414405 0.424824 O\n0.722597 0.585595 0.424824 O\n0.414405 0.277403 0.075176 O\n0.914405 0.222597 0.424824 O\n0.085595 0.777403 0.424824 O\n0.222597 0.914405 0.075176 O\n0.777403 0.085595 0.075176 O\n0.257915 0.065475 0.372704 O\n0.585595 0.722597 0.075176 O\n0.757915 0.565475 0.627296 O\n0.434525 0.242085 0.872704 O\n0.934525 0.257915 0.627296 O\n0.065475 0.742085 0.627296 O\n0.257915 0.934525 0.872704 O\n0.742085 0.065475 0.872704 O\n0.565475 0.757915 0.872704 O\n0.683400 0.683400 0.250000 O\n0.816600 0.183400 0.250000 O\n0.183400 0.816600 0.250000 O\n0.316600 0.316600 0.250000 O\n0.816600 0.816600 0.750000 O\n0.683400 0.316600 0.750000 O\n0.316600 0.683400 0.750000 O\n0.183400 0.183400 0.750000 O\n0.934525 0.742085 0.127296 O\n0.757915 0.434525 0.127296 O\n0.242085 0.565475 0.127296 O\n0.434525 0.757915 0.372704 O\n0.565475 0.242085 0.372704 O\n0.065475 0.257915 0.127296 O\n0.742085 0.934525 0.372704 O\n0.242085 0.434525 0.627296 O\n",
"nsites": 64,
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"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.207750285071652,
"density_atomic": 0.07870988673343851,
"volume": 813.1125917731847,
"volume_molar": 7.651060127166463,
"formula_full": "Mn4 Zn4 Si16 O40",
"formula_reduced": "MnZn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -509.90142929,
"energy_per_atom": -7.96720983265625,
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"updated_at": "2021-11-28T01:36:11.844000Z",
"spacegroup": 130
},
{
"id": "mp-1213743",
"created_at": "2022-09-04T14:43:58.942633Z",
"structure_string": "Cs8 Tm4 Cl20\n1.0\n7.562532 0.000000 0.000000\n0.000000 9.762552 0.000000\n0.000000 0.000000 15.419799\nCs Tm Cl\n8 4 20\ndirect\n0.250000 0.664198 0.917108 Cs\n0.750000 0.335802 0.082892 Cs\n0.750000 0.835802 0.417108 Cs\n0.250000 0.164198 0.582892 Cs\n0.250000 0.975262 0.211883 Cs\n0.750000 0.024738 0.788117 Cs\n0.750000 0.524738 0.711883 Cs\n0.250000 0.475262 0.288117 Cs\n0.250000 0.674757 0.563688 Tm\n0.750000 0.325243 0.436312 Tm\n0.750000 0.825243 0.063688 Tm\n0.250000 0.174757 0.936312 Tm\n0.250000 0.521829 0.698506 Cl\n0.750000 0.478171 0.301494 Cl\n0.750000 0.978171 0.198506 Cl\n0.250000 0.021829 0.801494 Cl\n0.499473 0.829049 0.616781 Cl\n0.500527 0.170951 0.383219 Cl\n0.500527 0.670951 0.116781 Cl\n0.999473 0.170951 0.383219 Cl\n0.499473 0.329049 0.883219 Cl\n0.000527 0.829049 0.616781 Cl\n0.000527 0.329049 0.883219 Cl\n0.999473 0.670951 0.116781 Cl\n0.250000 0.784608 0.409370 Cl\n0.750000 0.215392 0.590630 Cl\n0.750000 0.715392 0.909370 Cl\n0.250000 0.284608 0.090630 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cl-Cs-Tm",
"density": 3.570741325516386,
"density_atomic": 0.028108694810578875,
"volume": 1138.4377757716666,
"volume_molar": 21.42447666311967,
"formula_full": "Cs8 Tm4 Cl20",
"formula_reduced": "Cs2TmCl5",
"formula_anonymous": "AB2C5",
"energy": -144.57729785,
"energy_per_atom": -4.5180405578125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:12.550000Z",
"spacegroup": 62
},
{
"id": "mp-727410",
"created_at": "2022-09-04T14:43:58.948207Z",
"structure_string": "K4 Sn2 Cl8 O2\n1.0\n4.170758 0.000000 0.000000\n0.000000 8.584374 0.000000\n0.000000 0.000000 12.028623\nK Sn Cl O\n4 2 8 2\ndirect\n0.500000 0.067366 0.646457 K\n0.500000 0.432634 0.146457 K\n0.500000 0.932634 0.353543 K\n0.500000 0.567366 0.853543 K\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.371967 0.696830 Cl\n0.000000 0.128033 0.196830 Cl\n0.000000 0.628033 0.303170 Cl\n0.000000 0.871967 0.803170 Cl\n0.500000 0.316348 0.435943 Cl\n0.500000 0.183652 0.935943 Cl\n0.500000 0.683652 0.564057 Cl\n0.500000 0.816348 0.064057 Cl\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
"K",
"Sn",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Sn",
"density": 2.735412232701047,
"density_atomic": 0.03715185021937271,
"volume": 430.6649576137894,
"volume_molar": 16.20953121968546,
"formula_full": "K4 Sn2 Cl8 O2",
"formula_reduced": "K2SnCl4O",
"formula_anonymous": "ABC2D4",
"energy": -61.09057433,
"energy_per_atom": -3.818160895625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:09.649000Z",
"spacegroup": 55
},
{
"id": "mp-720215",
"created_at": "2022-09-04T14:43:58.959269Z",
"structure_string": "K7 H12 Pt4 C16 N16 O6\n1.0\n9.813935 0.000000 0.000000\n-2.905228 9.873774 0.000000\n-3.626191 -3.462090 9.853709\nK H Pt C N O\n7 12 4 16 16 6\ndirect\n0.011279 0.654395 0.397156 K\n0.366959 0.766874 0.862896 K\n0.275425 0.069543 0.675090 K\n0.724585 0.930338 0.325374 K\n0.988521 0.499742 0.995711 K\n0.630999 0.230631 0.138821 K\n0.990210 0.345931 0.603190 K\n0.252405 0.903147 0.365518 H\n0.271935 0.339244 0.877124 H\n0.374955 0.875857 0.476800 H\n0.383485 0.424908 0.825795 H\n0.349766 0.717108 0.155152 H\n0.344270 0.580074 0.062770 H\n0.639460 0.412367 0.934382 H\n0.637895 0.277558 0.841565 H\n0.616847 0.575015 0.174089 H\n0.625627 0.123607 0.523197 H\n0.726706 0.661806 0.122053 H\n0.747256 0.096053 0.635035 H\n0.000455 0.000492 0.000139 Pt\n0.236432 0.244405 0.257964 Pt\n0.500108 0.500088 0.499771 Pt\n0.763931 0.756658 0.741559 Pt\n0.180154 0.000290 0.951054 C\n0.041341 0.783943 0.161773 C\n0.088570 0.346462 0.234743 C\n0.063665 0.130775 0.432052 C\n0.336327 0.536378 0.556875 C\n0.621012 0.865287 0.723579 C\n0.464003 0.729810 0.354160 C\n0.407240 0.410785 0.106614 C\n0.594382 0.589359 0.893218 C\n0.536247 0.270139 0.645041 C\n0.378730 0.135115 0.277060 C\n0.663986 0.463901 0.442733 C\n0.936172 0.869783 0.567231 C\n0.912464 0.655460 0.762713 C\n0.963783 0.220529 0.841897 C\n0.820473 0.000078 0.049179 C\n0.006016 0.603493 0.772763 N\n0.028764 0.863543 0.099925 N\n0.240203 0.563942 0.585253 N\n0.136452 0.162557 0.369056 N\n0.286683 0.006772 0.923392 N\n0.535421 0.925616 0.720759 N\n0.664188 0.659856 0.845659 N\n0.482267 0.644416 0.407287 N\n0.518040 0.355681 0.592298 N\n0.337261 0.340405 0.154144 N\n0.464052 0.074419 0.280410 N\n0.713805 0.992587 0.076913 N\n0.863099 0.838968 0.630228 N\n0.760318 0.436441 0.414649 N\n0.973341 0.138384 0.901175 N\n0.995340 0.398951 0.222934 N\n0.280737 0.897306 0.457139 O\n0.280768 0.347225 0.793326 O\n0.305691 0.658085 0.058533 O\n0.678138 0.334348 0.938479 O\n0.719776 0.652835 0.206320 O\n0.721178 0.104234 0.544383 O\n",
"nsites": 61,
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"density": 2.744975522569331,
"density_atomic": 0.06388571250992332,
"volume": 954.8300802080732,
"volume_molar": 9.426428106385423,
"formula_full": "K7 H12 Pt4 C16 N16 O6",
"formula_reduced": "K7H12Pt4C16(N8O3)2",
"formula_anonymous": "A4B6C7D12E16F16",
"energy": -402.87659515,
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"updated_at": "2021-11-28T01:36:06.677000Z",
"spacegroup": 1
},
{
"id": "mp-510620",
"created_at": "2022-09-04T14:43:58.962540Z",
"structure_string": "Mn2 Zn1 H12 N4 O8\n1.0\n0.000000 5.272551 5.272551\n5.272551 0.000000 5.272551\n5.272551 5.272551 0.000000\nMn Zn H N O\n2 1 12 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Zn\n0.014755 0.792725 0.792725 H\n0.399794 0.792725 0.014755 H\n0.792725 0.399794 0.792725 H\n0.792725 0.792725 0.399794 H\n0.399794 0.014755 0.792725 H\n0.792725 0.014755 0.399794 H\n0.792725 0.399794 0.014755 H\n0.792725 0.014755 0.792725 H\n0.792725 0.792725 0.014755 H\n0.014755 0.399794 0.792725 H\n0.014755 0.792725 0.399794 H\n0.399794 0.792725 0.792725 H\n0.887235 0.887235 0.887235 N\n0.338294 0.887235 0.887235 N\n0.887235 0.338294 0.887235 N\n0.887235 0.887235 0.338294 N\n0.588815 0.588815 0.588815 O\n0.233555 0.588815 0.588815 O\n0.588815 0.233555 0.588815 O\n0.588815 0.588815 0.233555 O\n0.161407 0.161407 0.161407 O\n0.515778 0.161407 0.161407 O\n0.161407 0.515778 0.161407 O\n0.161407 0.161407 0.515778 O\n",
"nsites": 27,
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],
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"volume": 293.1516638109454,
"volume_molar": 6.538520679621153,
"formula_full": "Mn2 Zn1 H12 N4 O8",
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"spacegroup": 216
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{
"id": "mp-26679",
"created_at": "2022-09-04T14:43:58.947207Z",
"structure_string": "Li6 Ni4 P6 O24\n1.0\n2.660935 4.112387 0.000000\n-2.660935 4.112387 0.000000\n0.000000 0.039878 18.809069\nLi Ni P O\n6 4 6 24\ndirect\n0.327698 0.327698 0.416315 Li\n0.328864 0.328864 0.748163 Li\n0.672302 0.672302 0.583685 Li\n0.999651 0.999651 0.333593 Li\n0.000349 0.000349 0.666407 Li\n0.671136 0.671136 0.251837 Li\n0.000608 0.000608 0.165763 Ni\n0.000000 0.000000 0.000000 Ni\n0.999392 0.999392 0.834237 Ni\n0.000000 0.000000 0.500000 Ni\n0.643820 0.643820 0.418887 P\n0.645309 0.645309 0.083592 P\n0.354691 0.354691 0.916408 P\n0.356180 0.356180 0.581113 P\n0.354783 0.354783 0.247908 P\n0.645217 0.645217 0.752092 P\n0.748854 0.748854 0.152791 O\n0.256380 0.256380 0.318131 O\n0.753890 0.753890 0.016311 O\n0.296664 0.767477 0.753553 O\n0.745380 0.745380 0.349708 O\n0.235243 0.704774 0.580114 O\n0.245281 0.245281 0.514986 O\n0.704774 0.235243 0.580114 O\n0.754719 0.754719 0.485014 O\n0.767477 0.296664 0.753553 O\n0.743620 0.743620 0.681869 O\n0.224066 0.703350 0.917041 O\n0.246110 0.246110 0.983689 O\n0.764757 0.295226 0.419886 O\n0.254620 0.254620 0.650292 O\n0.775934 0.296650 0.082959 O\n0.757724 0.757724 0.817307 O\n0.242276 0.242276 0.182693 O\n0.296650 0.775934 0.082959 O\n0.703350 0.224066 0.917041 O\n0.251146 0.251146 0.847209 O\n0.703336 0.232523 0.246447 O\n0.295226 0.764757 0.419886 O\n0.232523 0.703336 0.246447 O\n",
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"formula_full": "Li6 Ni4 P6 O24",
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