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{
"id": "mp-615993",
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"structure_string": "Si14 O28\n1.0\n2.640097 12.978046 0.000000\n-2.640097 12.978046 0.000000\n0.000000 3.978582 11.593331\nSi O\n14 28\ndirect\n0.368901 0.368901 0.286371 Si\n0.717584 0.717584 0.481546 Si\n0.282416 0.282416 0.518454 Si\n0.717659 0.717659 0.218557 Si\n0.937315 0.937315 0.908418 Si\n0.631099 0.631099 0.713629 Si\n0.376027 0.376027 0.883651 Si\n0.623973 0.623973 0.116349 Si\n0.068180 0.068180 0.830291 Si\n0.062685 0.062685 0.091582 Si\n0.287736 0.287736 0.140173 Si\n0.712264 0.712264 0.859827 Si\n0.282341 0.282341 0.781443 Si\n0.931820 0.931820 0.169709 Si\n0.917839 0.917839 0.049229 O\n0.666658 0.666658 0.986182 O\n0.082161 0.082161 0.950771 O\n0.999677 0.500414 0.153871 O\n0.344127 0.344127 0.426488 O\n0.996911 0.996911 0.143772 O\n0.156097 0.656071 0.243673 O\n0.656671 0.656671 0.209055 O\n0.317503 0.317503 0.237940 O\n0.003089 0.003089 0.856228 O\n0.333342 0.333342 0.013818 O\n0.343929 0.843903 0.756327 O\n0.164919 0.664127 0.862931 O\n0.656071 0.156097 0.243673 O\n0.843903 0.343929 0.756327 O\n0.664127 0.164919 0.862931 O\n0.335873 0.835081 0.137069 O\n0.000000 0.500000 0.500000 O\n0.287291 0.287291 0.646609 O\n0.000323 0.499586 0.846129 O\n0.499586 0.000323 0.846129 O\n0.712709 0.712709 0.353391 O\n0.343329 0.343329 0.790945 O\n0.500000 0.000000 0.500000 O\n0.500414 0.999677 0.153871 O\n0.835081 0.335873 0.137069 O\n0.682497 0.682497 0.762060 O\n0.655873 0.655873 0.573512 O\n",
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"formula_full": "Si14 O28",
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},
{
"id": "mp-1214468",
"created_at": "2022-09-04T14:42:25.300033Z",
"structure_string": "Ca2 Mg2 B12 O44\n1.0\n3.894036 5.622595 0.000000\n-3.894036 5.622595 0.000000\n0.000000 1.082851 18.142847\nCa Mg B O\n2 2 12 44\ndirect\n0.762800 0.237200 0.750000 Ca\n0.237200 0.762800 0.250000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.955143 0.816559 0.846371 B\n0.044857 0.183441 0.153629 B\n0.183441 0.044857 0.653629 B\n0.816559 0.955143 0.346371 B\n0.321568 0.578205 0.841070 B\n0.678432 0.421795 0.158930 B\n0.421795 0.678432 0.658930 B\n0.578205 0.321568 0.341070 B\n0.038396 0.741603 0.643953 B\n0.961604 0.258397 0.356047 B\n0.258397 0.961604 0.856047 B\n0.741603 0.038396 0.143953 B\n0.304133 0.426173 0.002650 O\n0.695867 0.573827 0.997350 O\n0.573827 0.695867 0.497350 O\n0.426173 0.304133 0.502650 O\n0.956991 0.791176 0.573333 O\n0.043009 0.208824 0.426667 O\n0.208824 0.043009 0.926667 O\n0.791176 0.956991 0.073333 O\n0.111984 0.610387 0.841034 O\n0.888016 0.389613 0.158966 O\n0.389613 0.888016 0.658966 O\n0.610387 0.111984 0.341034 O\n0.001691 0.961606 0.671184 O\n0.998309 0.038394 0.328816 O\n0.038394 0.998309 0.828816 O\n0.961606 0.001691 0.171184 O\n0.127619 0.203583 0.708461 O\n0.872381 0.796417 0.291539 O\n0.796417 0.872381 0.791539 O\n0.203583 0.127619 0.208461 O\n0.757081 0.425528 0.951571 O\n0.242919 0.574472 0.048429 O\n0.574472 0.242919 0.548429 O\n0.425528 0.757081 0.451571 O\n0.924320 0.647221 0.695858 O\n0.075680 0.352779 0.304142 O\n0.352779 0.075680 0.804142 O\n0.647221 0.924320 0.195858 O\n0.876551 0.886953 0.420260 O\n0.123449 0.113047 0.579740 O\n0.113047 0.123449 0.079740 O\n0.886953 0.876551 0.920260 O\n0.607503 0.528345 0.674818 O\n0.392497 0.471655 0.325182 O\n0.471655 0.392497 0.825182 O\n0.528345 0.607503 0.174818 O\n0.259222 0.610541 0.642844 O\n0.740778 0.389459 0.357156 O\n0.389459 0.740778 0.857156 O\n0.610541 0.259222 0.142844 O\n0.792004 0.472093 0.883730 O\n0.207996 0.527907 0.116270 O\n0.527907 0.207996 0.616270 O\n0.472093 0.792004 0.383730 O\n",
"nsites": 60,
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"elements": [
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"B",
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],
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"volume": 794.4602965996108,
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"formula_full": "Ca2 Mg2 B12 O44",
"formula_reduced": "CaMg(B3O11)2",
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"energy": -370.50625964,
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"updated_at": "2021-11-28T01:35:46.176000Z",
"spacegroup": 15
},
{
"id": "mp-559557",
"created_at": "2022-09-04T14:39:39.670997Z",
"structure_string": "Cs4 Na4 B20 O34\n1.0\n3.317406 11.045526 0.000000\n-3.317406 11.045526 0.000000\n0.000000 2.825296 10.840723\nCs Na B O\n4 4 20 34\ndirect\n0.245126 0.634161 0.596588 Cs\n0.365839 0.754874 0.903412 Cs\n0.754874 0.365839 0.403412 Cs\n0.634161 0.245126 0.096588 Cs\n0.311945 0.220623 0.183907 Na\n0.220623 0.311945 0.683907 Na\n0.688055 0.779377 0.816093 Na\n0.779377 0.688055 0.316093 Na\n0.252371 0.858608 0.262231 B\n0.747629 0.141392 0.737769 B\n0.205921 0.484502 0.349182 B\n0.515498 0.794079 0.150818 B\n0.858608 0.252371 0.762231 B\n0.750184 0.890581 0.003172 B\n0.966054 0.324249 0.858941 B\n0.484502 0.205921 0.849182 B\n0.109419 0.249816 0.496828 B\n0.794079 0.515498 0.650818 B\n0.675751 0.033946 0.641059 B\n0.114468 0.554247 0.937443 B\n0.324249 0.966054 0.358941 B\n0.554247 0.114468 0.437443 B\n0.033946 0.675751 0.141059 B\n0.141392 0.747629 0.237769 B\n0.890581 0.750184 0.503172 B\n0.445753 0.885532 0.562557 B\n0.249816 0.109419 0.996828 B\n0.885532 0.445753 0.062557 B\n0.843612 0.809781 0.617962 O\n0.549310 0.090005 0.974242 O\n0.109147 0.890853 0.250000 O\n0.055615 0.786946 0.142062 O\n0.746517 0.422754 0.678084 O\n0.577246 0.253483 0.821916 O\n0.090005 0.549310 0.474242 O\n0.086517 0.552311 0.255516 O\n0.890853 0.109147 0.750000 O\n0.897832 0.735541 0.917428 O\n0.156388 0.190219 0.382038 O\n0.590956 0.750188 0.648874 O\n0.913483 0.447689 0.744484 O\n0.102168 0.264459 0.082572 O\n0.786946 0.055615 0.642062 O\n0.944385 0.213054 0.857938 O\n0.190219 0.156388 0.882038 O\n0.179925 0.532172 0.038379 O\n0.213054 0.944385 0.357938 O\n0.532172 0.179925 0.538379 O\n0.422754 0.746517 0.178084 O\n0.750188 0.590956 0.148874 O\n0.249812 0.409044 0.851126 O\n0.552311 0.086517 0.755516 O\n0.264459 0.102168 0.582572 O\n0.409044 0.249812 0.351126 O\n0.809781 0.843612 0.117962 O\n0.820075 0.467828 0.961621 O\n0.735541 0.897832 0.417428 O\n0.450690 0.909995 0.025758 O\n0.253483 0.577246 0.321916 O\n0.909995 0.450690 0.525758 O\n0.467828 0.820075 0.461621 O\n0.447689 0.913483 0.244484 O\n",
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],
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"formula_full": "Cs4 Na4 B20 O34",
"formula_reduced": "Cs2Na2B10O17",
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"spacegroup": 15
},
{
"id": "mp-1180130",
"created_at": "2022-09-04T14:44:25.826871Z",
"structure_string": "Na4 Zr4 P8 O36\n1.0\n5.526162 0.000000 0.000000\n0.000000 9.168387 0.000000\n0.000000 1.119501 15.680414\nNa Zr P O\n4 4 8 36\ndirect\n0.299768 0.595295 0.834931 Na\n0.799768 0.404705 0.665069 Na\n0.700232 0.404705 0.165069 Na\n0.200232 0.595295 0.334931 Na\n0.748670 0.750505 0.480311 Zr\n0.248670 0.249495 0.019689 Zr\n0.251330 0.249495 0.519689 Zr\n0.751330 0.750505 0.980311 Zr\n0.746144 0.063534 0.604590 P\n0.246144 0.936466 0.895410 P\n0.253856 0.936466 0.395410 P\n0.753856 0.063534 0.104590 P\n0.246396 0.598448 0.603462 P\n0.746396 0.401552 0.896538 P\n0.753604 0.401552 0.396538 P\n0.253604 0.598448 0.103462 P\n0.751935 0.952431 0.537812 O\n0.251935 0.047569 0.962188 O\n0.248065 0.047569 0.462188 O\n0.748065 0.952431 0.037812 O\n0.961042 0.168407 0.603180 O\n0.461042 0.831593 0.896820 O\n0.038958 0.831593 0.396820 O\n0.538958 0.168407 0.103180 O\n0.509210 0.148179 0.608782 O\n0.009210 0.851821 0.891218 O\n0.490790 0.851821 0.391218 O\n0.990790 0.148179 0.108782 O\n0.008322 0.665643 0.563467 O\n0.508322 0.334357 0.936533 O\n0.991678 0.334357 0.436533 O\n0.491678 0.665643 0.063467 O\n0.775509 0.570193 0.408104 O\n0.275509 0.429807 0.091896 O\n0.224491 0.429807 0.591896 O\n0.724491 0.570193 0.908104 O\n0.463183 0.655986 0.546346 O\n0.963183 0.344014 0.953654 O\n0.536817 0.344014 0.453654 O\n0.036817 0.655986 0.046346 O\n0.779868 0.970589 0.701481 O\n0.279868 0.029411 0.798519 O\n0.220132 0.029411 0.298519 O\n0.720132 0.970589 0.201481 O\n0.775865 0.374616 0.804647 O\n0.275865 0.625384 0.695353 O\n0.224135 0.625384 0.195353 O\n0.724135 0.374616 0.304647 O\n0.709873 0.829639 0.701300 O\n0.209873 0.170361 0.798700 O\n0.290127 0.170361 0.298700 O\n0.790127 0.829639 0.201300 O\n",
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"formula_full": "Na4 Zr4 P8 O36",
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{
"id": "mp-1248247",
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"structure_string": "Ca2 Al4 Si8 H14 O31\n1.0\n8.766070 -1.324132 2.284615\n1.254434 9.021508 0.127070\n-0.486442 -0.950796 9.734719\nCa Al Si H O\n2 4 8 14 31\ndirect\n0.088230 0.845150 0.786226 Ca\n0.114751 0.172323 0.142570 Ca\n0.304189 0.487381 0.904872 Al\n0.335154 0.801887 0.491884 Al\n0.646143 0.583434 0.141861 Al\n0.757006 0.362658 0.518289 Al\n0.989059 0.236139 0.521749 Si\n0.881194 0.600271 0.315904 Si\n0.595023 0.103251 0.348705 Si\n0.560960 0.326679 0.138013 Si\n0.621809 0.595734 0.790519 Si\n0.516376 0.860337 0.647674 Si\n0.069913 0.384891 0.821999 Si\n0.093146 0.763198 0.378106 Si\n0.042509 0.905342 0.063576 H\n0.141881 0.530270 0.183647 H\n0.193246 0.355351 0.584473 H\n0.608158 0.141701 0.572752 H\n0.751577 0.625377 0.856503 H\n0.438217 0.052378 0.385897 H\n0.449561 0.250127 0.066948 H\n0.678750 0.894443 0.134415 H\n0.820171 0.344225 0.928927 H\n0.678565 0.878214 0.367411 H\n0.709321 0.013952 0.685027 H\n0.381137 0.770398 0.227221 H\n0.960276 0.935403 0.320914 H\n0.891581 0.137651 0.781045 H\n0.628878 0.196623 0.214452 O\n0.085965 0.353807 0.626214 O\n0.077619 0.599566 0.265670 O\n0.140663 0.759167 0.534413 O\n0.050350 0.575163 0.833319 O\n0.483799 0.532806 0.902899 O\n0.334977 0.894743 0.669209 O\n0.250586 0.349534 0.789423 O\n0.066997 0.910213 0.293227 O\n0.057211 0.371298 0.017681 O\n0.199657 0.417119 0.067539 O\n0.299860 0.781035 0.317828 O\n0.620354 0.212354 0.491018 O\n0.501074 0.474443 0.240994 O\n0.062016 0.980578 0.996772 O\n0.663673 0.482507 0.652283 O\n0.532945 0.784298 0.483812 O\n0.609071 0.018205 0.659747 O\n0.535647 0.739745 0.123844 O\n0.619269 0.865797 0.063262 O\n0.000742 0.066371 0.589671 O\n0.817472 0.443484 0.361613 O\n0.716293 0.966027 0.317112 O\n0.699640 0.405968 0.033951 O\n0.804477 0.653939 0.195472 O\n0.098453 0.219518 0.370343 O\n0.907167 0.301855 0.844019 O\n0.902554 0.729468 0.437792 O\n0.569397 0.757920 0.753138 O\n0.188840 0.640596 0.875137 O\n0.891057 0.038889 0.721818 O\n",
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"formula_full": "Ca2 Al4 Si8 H14 O31",
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{
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"volume_molar": 5.981713727191505,
"formula_full": "Ti12 Al8 Si12 O48",
"formula_reduced": "Ti3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -667.28775725,
"energy_per_atom": -8.341096965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.31175725,
"band_gap": 0.3648999999999986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9877901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.326000Z",
"spacegroup": 230
},
{
"id": "mp-1210318",
"created_at": "2022-09-04T14:39:42.098855Z",
"structure_string": "Na4 C4 S4 Cl12 O16\n1.0\n5.913990 0.000000 0.000000\n0.000000 10.724355 0.000000\n0.000000 3.190847 12.528975\nNa C S Cl O\n4 4 4 12 16\ndirect\n0.454764 0.781411 0.109073 Na\n0.545236 0.218589 0.890927 Na\n0.954764 0.718589 0.890927 Na\n0.045236 0.281411 0.109073 Na\n0.921711 0.943543 0.320502 C\n0.078289 0.056457 0.679498 C\n0.421711 0.556457 0.679498 C\n0.578289 0.443543 0.320502 C\n0.955663 0.945237 0.173828 S\n0.044337 0.054763 0.826172 S\n0.455663 0.554763 0.826172 S\n0.544337 0.445237 0.173828 S\n0.527559 0.702435 0.599985 Cl\n0.472441 0.297565 0.400015 Cl\n0.027559 0.797565 0.400015 Cl\n0.972441 0.202435 0.599985 Cl\n0.632622 0.961090 0.346576 Cl\n0.367378 0.038910 0.653424 Cl\n0.132622 0.538910 0.653424 Cl\n0.867378 0.461090 0.346576 Cl\n0.921034 0.924819 0.655696 Cl\n0.078966 0.075181 0.344304 Cl\n0.421034 0.575181 0.344304 Cl\n0.578966 0.424819 0.655696 Cl\n0.197194 0.920233 0.161875 O\n0.802806 0.079767 0.838125 O\n0.697194 0.579767 0.838125 O\n0.302806 0.420233 0.161875 O\n0.616332 0.574342 0.117349 O\n0.383668 0.425658 0.882651 O\n0.116332 0.925658 0.882651 O\n0.883668 0.074342 0.117349 O\n0.106931 0.663941 0.076836 O\n0.893069 0.336059 0.923164 O\n0.606931 0.836059 0.923164 O\n0.393069 0.163941 0.076836 O\n0.808400 0.841652 0.158609 O\n0.191600 0.158348 0.841391 O\n0.308400 0.658348 0.841391 O\n0.691600 0.341652 0.158609 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-Na-O-S",
"density": 1.9845537433012443,
"density_atomic": 0.050337620375048485,
"volume": 794.6343053559864,
"volume_molar": 11.96349909894643,
"formula_full": "Na4 C4 S4 Cl12 O16",
"formula_reduced": "NaCSCl3O4",
"formula_anonymous": "ABCD3E4",
"energy": -200.07980733,
"energy_per_atom": -5.00199518325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.71980733,
"band_gap": 0.6567000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.607000Z",
"spacegroup": 14
}
]
}