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{
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"results": [
{
"id": "mp-1179365",
"created_at": "2022-09-04T14:46:16.938556Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.242470 0.000000 0.000000\n-0.062179 6.305431 0.000000\n-0.343985 -0.424767 11.418198\nSr H O\n2 32 20\ndirect\n0.027067 0.008003 0.501129 Sr\n0.993179 0.994581 0.014118 Sr\n0.573235 0.986646 0.625701 H\n0.648916 0.749304 0.612874 H\n0.303222 0.177680 0.713947 H\n0.419449 0.296863 0.609256 H\n0.759475 0.402780 0.617835 H\n0.001925 0.475584 0.633181 H\n0.206539 0.749375 0.719276 H\n0.312158 0.627182 0.610658 H\n0.563377 0.050667 0.152931 H\n0.610149 0.282795 0.109026 H\n0.271403 0.801432 0.221666 H\n0.388276 0.720813 0.108143 H\n0.805195 0.740921 0.225054 H\n0.721993 0.616269 0.108810 H\n0.041641 0.447998 0.146515 H\n0.275436 0.393153 0.103146 H\n0.289909 0.178694 0.292156 H\n0.420302 0.282623 0.400015 H\n0.643945 0.718865 0.397903 H\n0.594138 0.950736 0.354758 H\n0.072817 0.564195 0.354202 H\n0.310293 0.618612 0.397809 H\n0.827092 0.262578 0.286913 H\n0.749998 0.387429 0.399902 H\n0.402180 0.934964 0.867549 H\n0.363428 0.693398 0.894931 H\n0.598906 0.258901 0.888947 H\n0.696084 0.079275 0.798510 H\n0.055372 0.314581 0.793518 H\n0.268493 0.361449 0.882612 H\n0.926758 0.598715 0.843595 H\n0.697227 0.605334 0.900188 H\n0.530411 0.508033 0.574637 O\n0.494484 0.493359 0.059382 O\n0.531098 0.504225 0.443920 O\n0.481659 0.482247 0.928748 O\n0.704715 0.898519 0.626697 O\n0.353642 0.154459 0.633244 O\n0.907237 0.348224 0.640094 O\n0.173035 0.695022 0.637691 O\n0.681251 0.154877 0.145162 O\n0.324665 0.852412 0.146661 O\n0.854001 0.684272 0.148008 O\n0.140565 0.327378 0.135476 O\n0.352001 0.142762 0.368823 O\n0.711562 0.846942 0.360881 O\n0.174186 0.685417 0.365694 O\n0.880240 0.316645 0.365019 O\n0.286507 0.827014 0.868976 O\n0.663383 0.112195 0.880352 O\n0.154686 0.253920 0.851428 O\n0.833900 0.690027 0.888856 O\n",
"nsites": 54,
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"elements": [
"Sr",
"H",
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"chemical_system": "H-O-Sr",
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"volume": 449.4369878613235,
"volume_molar": 5.012171858613521,
"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
"energy": -285.24050013,
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"updated_at": "2021-11-28T01:37:27.878000Z",
"spacegroup": 1
},
{
"id": "mp-998601",
"created_at": "2022-09-04T14:41:53.182450Z",
"structure_string": "K1 Ca1 Cl3\n1.0\n3.824314 3.822865 0.000000\n-3.824314 3.822865 0.000000\n0.000000 0.000528 5.406517\nK Ca Cl\n1 1 3\ndirect\n0.998047 0.998047 0.000015 K\n0.497894 0.497894 0.514787 Ca\n0.999421 0.495523 0.517224 Cl\n0.507289 0.507289 0.014859 Cl\n0.495523 0.999421 0.517224 Cl\n",
"nsites": 5,
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"elements": [
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"Cl"
],
"chemical_system": "Ca-Cl-K",
"density": 1.9488821355715602,
"density_atomic": 0.031628597224132554,
"volume": 158.08478525203168,
"volume_molar": 19.040176576042136,
"formula_full": "K1 Ca1 Cl3",
"formula_reduced": "KCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.48816065,
"energy_per_atom": -4.29763213,
"energy_above_hull": null,
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"energy_uncorrected": -19.64616065,
"band_gap": 4.7457,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.691000Z",
"spacegroup": 8
},
{
"id": "mp-1178614",
"created_at": "2022-09-04T14:46:02.979208Z",
"structure_string": "Zn1 S2 N4 O8\n1.0\n8.404931 0.086764 -0.307301\n-1.479214 5.007470 -0.640417\n-0.506984 0.231775 6.314429\nZn S N O\n1 2 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.798503 0.374661 0.775191 S\n0.201497 0.625339 0.224809 S\n0.771559 0.893851 0.196654 N\n0.228441 0.106149 0.803346 N\n0.687300 0.812969 0.313470 N\n0.312700 0.187031 0.686530 N\n0.918375 0.642474 0.806998 O\n0.081625 0.357526 0.193002 O\n0.892459 0.171253 0.769771 O\n0.107541 0.828747 0.230229 O\n0.685313 0.343884 0.571870 O\n0.314687 0.656116 0.428130 O\n0.683387 0.333888 0.937945 O\n0.316613 0.666112 0.062055 O\n",
"nsites": 15,
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"elements": [
"Zn",
"S",
"N",
"O"
],
"chemical_system": "N-O-S-Zn",
"density": 1.948876191275343,
"density_atomic": 0.056144131851834186,
"volume": 267.16950650488974,
"volume_molar": 10.726215833014544,
"formula_full": "Zn1 S2 N4 O8",
"formula_reduced": "ZnS2(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -98.9264549,
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"updated_at": "2021-11-28T01:37:19.380000Z",
"spacegroup": 2
},
{
"id": "mp-1214341",
"created_at": "2022-09-04T14:40:14.322042Z",
"structure_string": "Ca6 Mn2 H6 S4 O28\n1.0\n4.613125 -7.990167 0.000000\n4.613125 7.990167 0.000000\n0.000000 0.000000 10.779708\nCa Mn H S O\n6 2 6 4 28\ndirect\n0.279690 0.139845 0.250000 Ca\n0.860155 0.139845 0.250000 Ca\n0.139845 0.279690 0.750000 Ca\n0.860155 0.720310 0.250000 Ca\n0.139845 0.860155 0.750000 Ca\n0.720310 0.860155 0.750000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.075684 0.537842 0.250000 H\n0.462158 0.537842 0.250000 H\n0.537842 0.075684 0.750000 H\n0.462158 0.924316 0.250000 H\n0.537842 0.462158 0.750000 H\n0.924316 0.462158 0.750000 H\n0.333333 0.666667 0.559810 S\n0.333333 0.666667 0.940190 S\n0.666667 0.333333 0.440190 S\n0.666667 0.333333 0.059810 S\n0.333333 0.666667 0.077516 O\n0.333333 0.666667 0.422484 O\n0.666667 0.333333 0.922484 O\n0.666667 0.333333 0.577516 O\n0.086226 0.172451 0.118317 O\n0.827549 0.913774 0.118317 O\n0.086226 0.172451 0.381683 O\n0.172451 0.086226 0.881683 O\n0.086226 0.913774 0.118317 O\n0.827549 0.913774 0.381683 O\n0.913774 0.827549 0.881683 O\n0.172451 0.086226 0.618317 O\n0.086226 0.913774 0.381683 O\n0.913774 0.827549 0.618317 O\n0.913774 0.086226 0.881683 O\n0.913774 0.086226 0.618317 O\n0.491553 0.245776 0.106394 O\n0.754224 0.245776 0.106394 O\n0.491553 0.245776 0.393606 O\n0.245776 0.491553 0.893606 O\n0.754224 0.508447 0.106394 O\n0.754224 0.245776 0.393606 O\n0.245776 0.754224 0.893606 O\n0.245776 0.491553 0.606394 O\n0.754224 0.508447 0.393606 O\n0.245776 0.754224 0.606394 O\n0.508447 0.754224 0.893606 O\n0.508447 0.754224 0.606394 O\n",
"nsites": 46,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Ca-H-Mn-O-S",
"density": 1.948824374635803,
"density_atomic": 0.057885496140815784,
"volume": 794.6722938695661,
"volume_molar": 10.403540025553507,
"formula_full": "Ca6 Mn2 H6 S4 O28",
"formula_reduced": "Ca3MnH3(SO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -268.67868816,
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"updated_at": "2021-11-28T01:34:47.671000Z",
"spacegroup": 194
},
{
"id": "mp-1028174",
"created_at": "2022-09-04T14:46:22.841373Z",
"structure_string": "Ca1 Mg14 Mn1\n1.0\n6.445499 0.023073 0.000000\n-3.202767 5.547355 0.000000\n0.000000 0.000000 10.352168\nCa Mg Mn\n1 14 1\ndirect\n0.163778 0.331888 0.125000 Ca\n0.166983 0.333491 0.625000 Mg\n0.165194 0.832596 0.625000 Mg\n0.659708 0.323489 0.125000 Mg\n0.666232 0.334158 0.625000 Mg\n0.659708 0.836218 0.125000 Mg\n0.666232 0.832073 0.625000 Mg\n0.334124 0.159564 0.376802 Mg\n0.334124 0.159564 0.873198 Mg\n0.334124 0.674561 0.376802 Mg\n0.334124 0.674561 0.873198 Mg\n0.829389 0.164695 0.383070 Mg\n0.829389 0.164695 0.866930 Mg\n0.840049 0.670025 0.365593 Mg\n0.840049 0.670025 0.884407 Mg\n0.176796 0.838397 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Mn"
],
"chemical_system": "Ca-Mg-Mn",
"density": 1.948737650590551,
"density_atomic": 0.04313695814520701,
"volume": 370.91164254421994,
"volume_molar": 13.960513255775606,
"formula_full": "Ca1 Mg14 Mn1",
"formula_reduced": "CaMg14Mn",
"formula_anonymous": "ABC14",
"energy": -32.52441362,
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"spacegroup": 38
},
{
"id": "mp-696379",
"created_at": "2022-09-04T14:42:40.023566Z",
"structure_string": "B2 H6 O2 F8\n1.0\n-4.738631 0.000000 0.000000\n-0.101170 -6.139791 0.000000\n0.971655 1.125635 6.199347\nB H O F\n2 6 2 8\ndirect\n0.431881 0.201430 0.798276 B\n0.568119 0.798570 0.201724 B\n0.163751 0.295487 0.163916 H\n0.836249 0.704513 0.836084 H\n0.246249 0.304007 0.429047 H\n0.753751 0.695993 0.570953 H\n0.956660 0.164835 0.292172 H\n0.043340 0.835165 0.707828 H\n0.086204 0.295984 0.302996 O\n0.913796 0.704016 0.697004 O\n0.272692 0.322217 0.951294 F\n0.727308 0.677783 0.048706 F\n0.268240 0.011584 0.679606 F\n0.731760 0.988416 0.320394 F\n0.469091 0.339224 0.644076 F\n0.530909 0.660776 0.355924 F\n0.693611 0.137201 0.895839 F\n0.306389 0.862799 0.104161 F\n",
"nsites": 18,
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"density": 1.9486173738896113,
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"formula_full": "B2 H6 O2 F8",
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"energy": -100.08359328,
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"spacegroup": 2
},
{
"id": "mp-1204422",
"created_at": "2022-09-04T14:44:05.433890Z",
"structure_string": "Mg4 P8 H40 N8 O32\n1.0\n10.578873 0.000000 0.000000\n0.000000 6.494162 0.000000\n0.000000 3.141248 12.520352\nMg P H N O\n4 8 40 8 32\ndirect\n0.698072 0.952114 0.653991 Mg\n0.198072 0.047886 0.846009 Mg\n0.301928 0.047886 0.346009 Mg\n0.801928 0.952114 0.153991 Mg\n0.968099 0.727137 0.606982 P\n0.468099 0.272863 0.893018 P\n0.031901 0.272863 0.393018 P\n0.531901 0.727137 0.106982 P\n0.688290 0.962423 0.918481 P\n0.188290 0.037577 0.581519 P\n0.311710 0.037577 0.081519 P\n0.811710 0.962423 0.418481 P\n0.543115 0.695370 0.931515 H\n0.043115 0.304630 0.568485 H\n0.456885 0.304630 0.068485 H\n0.956885 0.695370 0.431515 H\n0.186148 0.679000 0.610720 H\n0.686148 0.321000 0.889280 H\n0.813852 0.321000 0.389280 H\n0.313852 0.679000 0.110720 H\n0.945599 0.968761 0.898295 H\n0.445599 0.031239 0.601705 H\n0.054401 0.031239 0.101705 H\n0.554401 0.968761 0.398295 H\n0.966610 0.920217 0.784871 H\n0.466610 0.079783 0.715129 H\n0.033390 0.079783 0.215129 H\n0.533390 0.920217 0.284871 H\n0.828195 0.348949 0.634117 H\n0.328195 0.651051 0.865883 H\n0.171805 0.651051 0.365883 H\n0.671805 0.348949 0.134117 H\n0.719355 0.358454 0.547536 H\n0.219355 0.641546 0.952464 H\n0.280645 0.641546 0.452464 H\n0.780645 0.358454 0.047536 H\n0.563157 0.599806 0.740180 H\n0.063157 0.400194 0.759820 H\n0.436843 0.400194 0.259820 H\n0.936843 0.599806 0.240180 H\n0.657707 0.516576 0.663501 H\n0.157707 0.483424 0.836499 H\n0.342293 0.483424 0.336499 H\n0.842293 0.516576 0.163501 H\n0.914100 0.438736 0.888409 H\n0.414100 0.561264 0.611591 H\n0.085900 0.561264 0.111591 H\n0.585900 0.438736 0.388409 H\n0.811786 0.622619 0.867510 H\n0.311786 0.377381 0.632490 H\n0.188214 0.377381 0.132490 H\n0.688214 0.622619 0.367510 H\n0.582352 0.784059 0.979965 N\n0.082352 0.215941 0.520035 N\n0.417648 0.215941 0.020035 N\n0.917648 0.784059 0.479965 N\n0.119542 0.796806 0.608449 N\n0.619542 0.203194 0.891551 N\n0.880458 0.203194 0.391551 N\n0.380458 0.796806 0.108449 N\n0.889161 0.860551 0.664290 O\n0.389161 0.139449 0.835710 O\n0.110839 0.139449 0.335710 O\n0.610839 0.860551 0.164290 O\n0.967530 0.485819 0.648341 O\n0.467530 0.514181 0.851659 O\n0.032470 0.514181 0.351659 O\n0.532470 0.485819 0.148341 O\n0.801232 0.976471 0.989496 O\n0.301232 0.023529 0.510504 O\n0.198768 0.023529 0.010504 O\n0.698768 0.976471 0.489496 O\n0.719428 0.897386 0.816228 O\n0.219428 0.102614 0.683772 O\n0.280572 0.102614 0.183772 O\n0.780572 0.897386 0.316228 O\n0.011061 0.946166 0.847800 O\n0.511061 0.053834 0.652200 O\n0.988939 0.053834 0.152200 O\n0.488939 0.946166 0.347800 O\n0.742403 0.293574 0.623041 O\n0.242403 0.706426 0.876959 O\n0.257597 0.706426 0.376959 O\n0.757597 0.293574 0.123041 O\n0.611526 0.643666 0.672010 O\n0.111526 0.356334 0.827990 O\n0.388474 0.356334 0.327990 O\n0.888474 0.643666 0.172010 O\n0.828714 0.475449 0.907381 O\n0.328714 0.524551 0.592619 O\n0.171286 0.524551 0.092619 O\n0.671286 0.475449 0.407381 O\n",
"nsites": 92,
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"formula_full": "Mg4 P8 H40 N8 O32",
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"energy": -555.86124534,
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},
{
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{
"id": "mp-1845",
"created_at": "2022-09-04T14:42:10.630368Z",
"structure_string": "Ca2 Be26\n1.0\n0.000000 5.118223 5.118223\n5.118223 0.000000 5.118223\n5.118223 5.118223 0.000000\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.711301 0.288699 0.935321 Be\n0.435321 0.788699 0.211301 Be\n0.211301 0.564679 0.435321 Be\n0.435321 0.564679 0.788699 Be\n0.564679 0.435321 0.211301 Be\n0.564679 0.788699 0.435321 Be\n0.211301 0.435321 0.788699 Be\n0.935321 0.288699 0.064679 Be\n0.064679 0.288699 0.711301 Be\n0.288699 0.064679 0.935321 Be\n0.064679 0.711301 0.935321 Be\n0.288699 0.935321 0.711301 Be\n0.935321 0.711301 0.288699 Be\n0.711301 0.064679 0.288699 Be\n0.711301 0.935321 0.064679 Be\n0.211301 0.788699 0.564679 Be\n0.788699 0.435321 0.564679 Be\n0.788699 0.564679 0.211301 Be\n0.435321 0.211301 0.564679 Be\n0.564679 0.211301 0.788699 Be\n0.788699 0.211301 0.435321 Be\n0.935321 0.064679 0.711301 Be\n0.288699 0.711301 0.064679 Be\n0.064679 0.935321 0.288699 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ca",
"Be"
],
"chemical_system": "Be-Ca",
"density": 1.947352099682553,
"density_atomic": 0.10441681055304722,
"volume": 268.1560550614124,
"volume_molar": 5.767405390093343,
"formula_full": "Ca2 Be26",
"formula_reduced": "CaBe13",
"formula_anonymous": "AB13",
"energy": -103.97927193,
"energy_per_atom": -3.7135454260714282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.97927193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.480000Z",
"spacegroup": 226
}
]
}