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{
"id": "mp-1204903",
"created_at": "2022-09-04T14:46:57.057663Z",
"structure_string": "Rb8 Cd8 S12 O48\n1.0\n10.646669 0.000000 0.051431\n0.000000 10.617172 0.000000\n0.043586 0.000000 10.726088\nRb Cd S O\n8 8 12 48\ndirect\n0.933742 0.045810 0.208946 Rb\n0.066258 0.545810 0.791054 Rb\n0.564256 0.166179 0.694477 Rb\n0.435744 0.666179 0.305522 Rb\n0.805733 0.804662 0.574682 Rb\n0.194267 0.304662 0.425318 Rb\n0.676838 0.399224 0.054554 Rb\n0.323162 0.899224 0.945446 Rb\n0.900919 0.195435 0.850717 Cd\n0.099081 0.695435 0.149283 Cd\n0.573112 0.035375 0.339968 Cd\n0.426888 0.535375 0.660032 Cd\n0.845065 0.433966 0.417651 Cd\n0.154935 0.933966 0.582349 Cd\n0.665856 0.756091 0.907698 Cd\n0.334144 0.256091 0.092302 Cd\n0.526552 0.342105 0.368822 S\n0.473448 0.842105 0.631178 S\n0.892102 0.140443 0.532996 S\n0.107898 0.640443 0.467004 S\n0.616972 0.082095 0.020537 S\n0.383028 0.582095 0.979463 S\n0.785227 0.703266 0.217494 S\n0.214773 0.203266 0.782506 S\n0.020582 0.378727 0.127124 S\n0.979418 0.878727 0.872876 S\n0.264005 0.976847 0.280668 S\n0.735995 0.476847 0.719332 S\n0.661540 0.109926 0.149116 O\n0.338460 0.609926 0.850884 O\n0.402068 0.938679 0.257314 O\n0.597932 0.438679 0.742686 O\n0.499739 0.214494 0.425042 O\n0.500261 0.714494 0.574958 O\n0.751659 0.655316 0.094382 O\n0.248341 0.155316 0.905618 O\n0.000708 0.509518 0.080272 O\n0.999292 0.009518 0.919728 O\n0.908365 0.763443 0.225397 O\n0.091635 0.263443 0.774603 O\n0.156499 0.358376 0.150631 O\n0.843501 0.858376 0.849369 O\n0.851990 0.106704 0.662961 O\n0.148010 0.606704 0.337039 O\n0.787864 0.116223 0.447340 O\n0.212136 0.616223 0.552660 O\n0.720024 0.893119 0.340679 O\n0.279976 0.393119 0.659321 O\n0.187918 0.891331 0.193955 O\n0.812082 0.391331 0.806045 O\n0.663346 0.354071 0.340136 O\n0.336654 0.854071 0.659864 O\n0.710750 0.132187 0.928870 O\n0.289250 0.632187 0.071130 O\n0.931187 0.276322 0.528233 O\n0.068813 0.776322 0.471767 O\n0.595612 0.945704 0.002080 O\n0.404388 0.445704 0.997920 O\n0.496570 0.151246 0.996394 O\n0.503430 0.651246 0.003606 O\n0.455591 0.355919 0.250129 O\n0.544409 0.855919 0.749871 O\n0.762415 0.611735 0.318617 O\n0.237585 0.111735 0.681384 O\n0.484537 0.440591 0.457035 O\n0.515463 0.940591 0.542965 O\n0.971346 0.286385 0.035702 O\n0.028654 0.786385 0.964298 O\n0.682607 0.811982 0.234327 O\n0.317393 0.311982 0.765673 O\n0.004230 0.062251 0.494887 O\n0.995770 0.562251 0.505113 O\n0.248658 0.110731 0.227789 O\n0.751342 0.610731 0.772211 O\n0.950392 0.357319 0.246993 O\n0.049608 0.857319 0.753007 O\n",
"nsites": 76,
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],
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"volume": 1212.4265437055537,
"volume_molar": 9.60710961494097,
"formula_full": "Rb8 Cd8 S12 O48",
"formula_reduced": "Rb2Cd2(SO4)3",
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"updated_at": "2021-11-28T01:37:48.530000Z",
"spacegroup": 4
},
{
"id": "mp-556232",
"created_at": "2022-09-04T14:46:59.846769Z",
"structure_string": "Na8 Ca4 Mg4 P8 O32\n1.0\n5.237081 0.000000 0.000000\n0.000000 9.234614 0.000000\n0.000000 0.235527 13.529348\nNa Ca Mg P O\n8 4 4 8 32\ndirect\n0.721631 0.581634 0.602463 Na\n0.278369 0.418366 0.397537 Na\n0.221631 0.418366 0.897537 Na\n0.722503 0.915663 0.909765 Na\n0.778369 0.581634 0.102463 Na\n0.777497 0.915663 0.409765 Na\n0.277497 0.084337 0.090235 Na\n0.222503 0.084337 0.590235 Na\n0.318769 0.764374 0.249126 Ca\n0.818769 0.235626 0.250874 Ca\n0.681231 0.235626 0.750874 Ca\n0.181231 0.764374 0.749126 Ca\n0.254555 0.746757 0.501791 Mg\n0.754555 0.253243 0.998209 Mg\n0.745445 0.253243 0.498209 Mg\n0.245445 0.746757 0.001791 Mg\n0.227332 0.413379 0.629955 P\n0.729521 0.918856 0.634395 P\n0.229521 0.081144 0.865605 P\n0.727332 0.586621 0.870045 P\n0.770479 0.918856 0.134395 P\n0.772668 0.586621 0.370045 P\n0.272668 0.413379 0.129955 P\n0.270479 0.081144 0.365605 P\n0.832789 0.600426 0.764524 O\n0.579069 0.658262 0.441480 O\n0.079069 0.341738 0.058520 O\n0.167211 0.399574 0.235476 O\n0.691294 0.922141 0.243523 O\n0.692242 0.076893 0.594254 O\n0.920931 0.658262 0.941480 O\n0.807758 0.076893 0.094254 O\n0.192242 0.923107 0.905746 O\n0.522328 0.168054 0.380532 O\n0.462644 0.664981 0.880511 O\n0.332789 0.399574 0.735476 O\n0.977672 0.168054 0.880532 O\n0.808706 0.922141 0.743523 O\n0.195698 0.576080 0.599854 O\n0.037356 0.664981 0.380511 O\n0.304302 0.576080 0.099854 O\n0.022328 0.831946 0.119468 O\n0.308706 0.077859 0.756477 O\n0.667211 0.600426 0.264524 O\n0.949043 0.846866 0.574707 O\n0.695698 0.423920 0.900146 O\n0.804302 0.423920 0.400146 O\n0.962644 0.335019 0.619489 O\n0.537356 0.335019 0.119489 O\n0.477672 0.831946 0.619468 O\n0.050957 0.153134 0.425293 O\n0.191294 0.077859 0.256477 O\n0.307758 0.923107 0.405746 O\n0.420931 0.341738 0.558520 O\n0.550957 0.846866 0.074707 O\n0.449043 0.153134 0.925293 O\n",
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"O"
],
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"volume": 654.3120308902289,
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"updated_at": "2021-11-28T01:37:48.532000Z",
"spacegroup": 14
},
{
"id": "mp-1001605",
"created_at": "2022-09-04T14:46:40.029943Z",
"structure_string": "Pr1 Bi1\n1.0\n4.277754 0.000000 0.000000\n0.000000 4.277754 0.000000\n0.000000 0.000000 3.479019\nPr Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Bi\n",
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"formula_full": "Pr1 Bi1",
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"spacegroup": 123
},
{
"id": "mp-1028242",
"created_at": "2022-09-04T14:46:39.681272Z",
"structure_string": "Y1 Mg14 Fe1\n1.0\n6.429186 0.164667 0.000000\n-3.071987 5.320838 0.000000\n0.000000 0.000000 10.216184\nY Mg Fe\n1 14 1\ndirect\n0.141562 0.320780 0.125000 Y\n0.169637 0.334818 0.625000 Mg\n0.160637 0.830318 0.625000 Mg\n0.635967 0.307736 0.125000 Mg\n0.662620 0.335647 0.625000 Mg\n0.635967 0.828230 0.125000 Mg\n0.662620 0.826972 0.625000 Mg\n0.337375 0.162455 0.371573 Mg\n0.337375 0.162455 0.878427 Mg\n0.337375 0.674921 0.371573 Mg\n0.337375 0.674921 0.878427 Mg\n0.837377 0.168689 0.386925 Mg\n0.837377 0.168689 0.863075 Mg\n0.865409 0.682705 0.346215 Mg\n0.865409 0.682705 0.903785 Mg\n0.175920 0.837960 0.125000 Fe\n",
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],
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"formula_full": "Y1 Mg14 Fe1",
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{
"id": "mp-1214491",
"created_at": "2022-09-04T14:46:56.547863Z",
"structure_string": "Ba4 I4 Br4\n1.0\n5.150966 0.000000 0.000000\n0.000000 8.853330 0.000000\n0.000000 0.000000 10.251502\nBa I Br\n4 4 4\ndirect\n0.250000 0.728598 0.624798 Ba\n0.750000 0.271402 0.375202 Ba\n0.750000 0.771402 0.124798 Ba\n0.250000 0.228598 0.875202 Ba\n0.250000 0.471608 0.167905 I\n0.750000 0.528392 0.832095 I\n0.750000 0.028392 0.667905 I\n0.250000 0.971608 0.332095 I\n0.250000 0.856501 0.933222 Br\n0.750000 0.143499 0.066778 Br\n0.750000 0.643499 0.433222 Br\n0.250000 0.356501 0.566778 Br\n",
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{
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"structure_string": "Rb2 Ta1 Cu1 Br6\n1.0\n0.000000 5.344518 5.344518\n5.344518 0.000000 5.344518\n5.344518 5.344518 0.000000\nRb Ta Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Cu\n0.247642 0.752358 0.752358 Br\n0.752358 0.752358 0.247642 Br\n0.752358 0.247642 0.247642 Br\n0.752358 0.247642 0.752358 Br\n0.247642 0.752358 0.247642 Br\n0.247642 0.247642 0.752358 Br\n",
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{
"id": "mp-1025799",
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"structure_string": "Mo3 Se6\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 33.177135\nMo Se\n3 6\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.767137 Mo\n0.333333 0.666667 0.232863 Mo\n0.333333 0.666667 0.050415 Se\n0.666667 0.333333 0.817552 Se\n0.666667 0.333333 0.283277 Se\n0.333333 0.666667 0.949585 Se\n0.666667 0.333333 0.716723 Se\n0.666667 0.333333 0.182448 Se\n",
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"formula_full": "Mo3 Se6",
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{
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"structure_string": "Na4 V4 Te4 O20\n1.0\n11.758274 0.000000 0.000000\n0.000000 5.937471 0.000000\n0.000000 1.581049 6.730618\nNa V Te O\n4 4 4 20\ndirect\n0.718726 0.833146 0.180020 Na\n0.218726 0.166854 0.319980 Na\n0.281274 0.166854 0.819980 Na\n0.781274 0.833146 0.680020 Na\n0.874651 0.336482 0.412658 V\n0.374651 0.663518 0.087342 V\n0.125349 0.663518 0.587342 V\n0.625349 0.336482 0.912658 V\n0.058910 0.757857 0.094881 Te\n0.558910 0.242143 0.405119 Te\n0.941090 0.242143 0.905119 Te\n0.441090 0.757857 0.594881 Te\n0.908701 0.881580 0.020850 O\n0.408701 0.118420 0.479150 O\n0.091299 0.118420 0.979150 O\n0.591299 0.881580 0.520850 O\n0.978914 0.438121 0.220263 O\n0.478914 0.561879 0.279737 O\n0.021086 0.561879 0.779737 O\n0.521086 0.438121 0.720263 O\n0.784791 0.148099 0.340143 O\n0.284791 0.851901 0.159857 O\n0.215209 0.851901 0.659857 O\n0.715209 0.148099 0.840143 O\n0.556231 0.173310 0.142219 O\n0.056231 0.826690 0.357781 O\n0.443769 0.826690 0.857781 O\n0.943769 0.173310 0.642219 O\n0.699882 0.558333 0.959079 O\n0.199882 0.441667 0.540921 O\n0.300118 0.441667 0.040921 O\n0.800118 0.558333 0.459079 O\n",
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{
"id": "mp-1247428",
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"structure_string": "Ca6 Re2 N6\n1.0\n7.450116 0.003595 0.000000\n-3.721955 6.457216 0.000000\n0.000000 0.000000 5.049412\nCa Re N\n6 2 6\ndirect\n0.898760 0.642771 0.250000 Ca\n0.743665 0.101080 0.250000 Ca\n0.357447 0.255922 0.250000 Ca\n0.101240 0.357229 0.750000 Ca\n0.256335 0.898920 0.750000 Ca\n0.642553 0.744078 0.750000 Ca\n0.666531 0.333155 0.750000 Re\n0.333469 0.666845 0.250000 Re\n0.891779 0.604330 0.750000 N\n0.712214 0.107488 0.750000 N\n0.394762 0.287242 0.750000 N\n0.108221 0.395670 0.250000 N\n0.287786 0.892512 0.250000 N\n0.605238 0.712758 0.250000 N\n",
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{
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"structure_string": "Ca1 Sn1 S3\n1.0\n2.846722 -4.052588 0.000000\n2.846722 4.052588 0.000000\n0.000000 0.000000 5.398577\nCa Sn S\n1 1 3\ndirect\n0.193349 0.193349 0.000000 Ca\n0.666002 0.666002 0.500000 Sn\n0.695167 0.695167 0.000000 S\n0.374445 0.091836 0.500000 S\n0.091836 0.374445 0.500000 S\n",
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"nelements": 3,
"elements": [
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"Sn",
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],
"chemical_system": "Ca-S-Sn",
"density": 3.3991749407447793,
"density_atomic": 0.04014053871847108,
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"volume_molar": 15.002640602899659,
"formula_full": "Ca1 Sn1 S3",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -23.89026792,
"energy_per_atom": -4.778053584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.38126792,
"band_gap": 0.0,
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"total_magnetization": 0.0001266,
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"updated_at": "2021-11-28T01:37:48.559000Z",
"spacegroup": 38
},
{
"id": "mp-1021349",
"created_at": "2022-09-04T14:46:57.797493Z",
"structure_string": "Mg12 Ti2 Cr2\n1.0\n4.919683 0.000000 0.000000\n0.000000 6.206111 0.000000\n0.000000 0.000000 10.851569\nMg Ti Cr\n12 2 2\ndirect\n0.000000 0.741980 0.082929 Mg\n0.000000 0.258020 0.082929 Mg\n0.000000 0.000000 0.335689 Mg\n0.500000 0.258574 0.415255 Mg\n0.500000 0.741426 0.415255 Mg\n0.500000 0.000000 0.166800 Mg\n0.000000 0.241980 0.582929 Mg\n0.000000 0.758020 0.582929 Mg\n0.000000 0.500000 0.835689 Mg\n0.500000 0.758574 0.915255 Mg\n0.500000 0.241426 0.915255 Mg\n0.500000 0.500000 0.666800 Mg\n0.000000 0.500000 0.321154 Ti\n0.000000 0.000000 0.821154 Ti\n0.500000 0.500000 0.179990 Cr\n0.500000 0.000000 0.679990 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
"Cr"
],
"chemical_system": "Cr-Mg-Ti",
"density": 2.462764348848285,
"density_atomic": 0.048291510254376495,
"volume": 331.3211766565113,
"volume_molar": 12.470392266214608,
"formula_full": "Mg12 Ti2 Cr2",
"formula_reduced": "Mg6TiCr",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:48.561000Z",
"spacegroup": 38
},
{
"id": "mp-22858",
"created_at": "2022-09-04T14:46:59.398519Z",
"structure_string": "Tl2 I2\n1.0\n2.370204 -6.679171 0.000000\n2.370204 6.679171 0.000000\n0.000000 0.000000 5.307803\nTl I\n2 2\ndirect\n0.386013 0.613987 0.750000 Tl\n0.613987 0.386013 0.250000 Tl\n0.132584 0.867416 0.750000 I\n0.867416 0.132584 0.250000 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "I-Tl",
"density": 6.5468353130527115,
"density_atomic": 0.023801641576667237,
"volume": 168.05563545336312,
"volume_molar": 25.301367305284977,
"formula_full": "Tl2 I2",
"formula_reduced": "TlI",
"formula_anonymous": "AB",
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"energy_above_hull": null,
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"energy_uncorrected": -10.40479584,
"band_gap": 2.1452,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:48.565000Z",
"spacegroup": 63
}
]
}