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{
"id": "mp-1203909",
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"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 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C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
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"elements": [
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"Zn",
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"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
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"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
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"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-1199766",
"created_at": "2022-09-04T14:46:08.866326Z",
"structure_string": "Cs4 Na4 B40 H124 N28\n1.0\n8.760893 0.014494 0.074150\n2.018714 14.006027 0.288952\n0.076840 -0.086785 17.908218\nCs Na B H N\n4 4 40 124 28\ndirect\n0.235547 0.495623 0.889054 Cs\n0.764453 0.504377 0.110946 Cs\n0.721352 0.505421 0.619600 Cs\n0.278648 0.494579 0.380400 Cs\n0.275583 0.162688 0.639060 Na\n0.724417 0.837312 0.360940 Na\n0.637967 0.846920 0.845836 Na\n0.362033 0.153080 0.154164 Na\n0.319916 0.653315 0.209542 B\n0.680084 0.346685 0.790458 B\n0.132761 0.672683 0.023376 B\n0.867239 0.327317 0.976624 B\n0.191690 0.742082 0.171378 B\n0.808310 0.257918 0.828622 B\n0.151449 0.619221 0.181683 B\n0.848551 0.380779 0.818317 B\n0.336910 0.576074 0.137381 B\n0.663090 0.423926 0.862619 B\n0.377144 0.698635 0.127358 B\n0.622856 0.301365 0.872642 B\n0.216581 0.753751 0.071480 B\n0.783419 0.246249 0.928520 B\n0.057290 0.697331 0.110044 B\n0.942710 0.302669 0.889956 B\n0.159991 0.580158 0.085641 B\n0.840009 0.419842 0.914359 B\n0.319162 0.636426 0.047015 B\n0.680838 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"elements": [
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"density": 1.1890327817791948,
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"formula_full": "Cs4 Na4 B40 H124 N28",
"formula_reduced": "CsNaB10H31N7",
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"updated_at": "2021-11-28T01:37:28.172000Z",
"spacegroup": 2
},
{
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"updated_at": "2021-11-28T01:36:42.337000Z",
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},
{
"id": "mp-698366",
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"elements": [
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"formula_reduced": "ZnH10C4(N2O3)2",
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"energy": -1266.06799532,
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"updated_at": "2021-11-28T01:35:49.610000Z",
"spacegroup": 15
},
{
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:52.541000Z",
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},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
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"elements": [
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"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
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"updated_at": "2021-11-28T01:38:16.957000Z",
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},
{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
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0.933016 O\n0.506902 0.664887 0.117078 O\n0.752105 0.500448 0.287205 O\n0.749664 0.501399 0.070585 O\n0.992737 0.829482 0.566318 O\n0.249664 0.498601 0.429415 O\n0.252798 0.132391 0.915803 O\n0.507263 0.829482 0.066318 O\n0.004228 0.330070 0.566984 O\n0.999294 0.037231 0.749476 O\n0.495772 0.330070 0.066984 O\n0.502864 0.820627 0.249686 O\n0.258195 0.682529 0.418625 O\n0.006902 0.335113 0.382922 O\n0.000706 0.462769 0.249476 O\n0.002864 0.179373 0.250314 O\n0.253337 0.315444 0.921545 O\n0.044995 0.492525 0.078022 O\n0.758195 0.317471 0.081375 O\n0.006902 0.835113 0.117078 O\n0.002864 0.679373 0.249686 O\n0.741805 0.317471 0.581375 O\n0.497136 0.179373 0.750314 O\n0.708773 0.171662 0.243469 O\n0.252105 0.999552 0.287205 O\n0.496447 0.831497 0.889324 O\n0.252105 0.499552 0.212795 O\n0.749664 0.001399 0.429415 O\n0.003553 0.831497 0.389324 O\n0.992737 0.329482 0.933682 O\n0.456416 0.005846 0.421905 O\n0.497136 0.679373 0.749686 O\n0.493098 0.335113 0.882922 O\n0.043584 0.505846 0.578095 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"elements": [
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],
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"density": 4.842195450446651,
"density_atomic": 0.08209563475449601,
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"formula_full": "Ca16 Zr40 Ti16 O128",
"formula_reduced": "Ca2Zr5Ti2O16",
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"energy": -1876.32483055,
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"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
},
{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
"structure_string": "Re4 H88 C16 S16 N32 Cl32 O12\n1.0\n9.072339 0.000000 0.000000\n0.000000 17.011088 0.000000\n0.000000 0.000000 17.794701\nRe H C S N Cl O\n4 88 16 16 32 32 12\ndirect\n0.340407 0.250000 0.561351 Re\n0.159593 0.250000 0.061351 Re\n0.659593 0.750000 0.438649 Re\n0.840407 0.750000 0.938649 Re\n0.905931 0.124405 0.471800 H\n0.594069 0.375595 0.971800 H\n0.094069 0.624405 0.528200 H\n0.405931 0.875595 0.028200 H\n0.094069 0.875595 0.528200 H\n0.405931 0.624405 0.028200 H\n0.905931 0.375595 0.471800 H\n0.594069 0.124405 0.971800 H\n0.891387 0.166547 0.564008 H\n0.608613 0.333453 0.064008 H\n0.108613 0.666547 0.435992 H\n0.391387 0.833453 0.935992 H\n0.108613 0.833453 0.435992 H\n0.391387 0.666547 0.935992 H\n0.891387 0.333453 0.564008 H\n0.608613 0.166547 0.064008 H\n0.828273 0.993789 0.453727 H\n0.671727 0.506211 0.953727 H\n0.171727 0.493789 0.546273 H\n0.328273 0.006211 0.046273 H\n0.171727 0.006211 0.546273 H\n0.328273 0.493789 0.046273 H\n0.828273 0.506211 0.453727 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O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
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"nelements": 7,
"elements": [
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"H",
"C",
"S",
"N",
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],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0034859395193028,
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"volume_molar": 8.269189849293229,
"formula_full": "Re4 H88 C16 S16 N32 Cl32 O12",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -1090.07564303,
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"band_gap": 1.2063,
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"updated_at": "2021-11-28T01:38:13.479000Z",
"spacegroup": 62
}
]
}