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{
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"results": [
{
"id": "mp-850898",
"created_at": "2022-09-04T14:42:13.143058Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n2.074320 2.712581 -4.065840\n-3.829155 -2.675159 -4.053164\n-5.660744 5.176693 0.195988\nLi Mn B O\n2 4 4 12\ndirect\n0.904654 0.638571 0.696138 Li\n0.095349 0.361429 0.303861 Li\n0.594669 0.565081 0.177387 Mn\n0.907148 0.931418 0.317353 Mn\n0.405335 0.434921 0.822636 Mn\n0.092842 0.068582 0.682646 Mn\n0.414096 0.738636 0.491774 B\n0.585907 0.261360 0.508228 B\n0.926980 0.281627 0.995014 B\n0.073016 0.718375 0.004980 B\n0.325686 0.644593 0.986090 O\n0.674309 0.355411 0.013906 O\n0.947171 0.833418 0.871621 O\n0.052820 0.166585 0.128377 O\n0.042573 0.350583 0.828614 O\n0.957427 0.649418 0.171382 O\n0.162579 0.797415 0.518473 O\n0.837427 0.202580 0.481527 O\n0.561340 0.642950 0.628239 O\n0.438668 0.357047 0.371756 O\n0.532733 0.793196 0.323002 O\n0.467270 0.206805 0.676997 O\n",
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{
"id": "mp-1219863",
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"structure_string": "Pr6 Mn1 Si2 S14\n1.0\n5.146906 -8.914703 0.000000\n5.146906 8.914703 0.000000\n0.000000 0.000000 5.736095\nPr Mn Si S\n6 1 2 14\ndirect\n0.642961 0.877404 0.249694 Pr\n0.122596 0.765558 0.249694 Pr\n0.234442 0.357039 0.249694 Pr\n0.356417 0.122505 0.752446 Pr\n0.877495 0.233912 0.752446 Pr\n0.766088 0.643583 0.752446 Pr\n0.000000 0.000000 0.488774 Mn\n0.333333 0.666667 0.834265 Si\n0.666667 0.333333 0.337032 Si\n0.333333 0.666667 0.467860 S\n0.666667 0.333333 0.970101 S\n0.755853 0.916217 0.728541 S\n0.083783 0.839636 0.728541 S\n0.160364 0.244147 0.728541 S\n0.243828 0.081674 0.250102 S\n0.918326 0.162155 0.250102 S\n0.837845 0.756172 0.250102 S\n0.477390 0.591615 0.978170 S\n0.408385 0.885775 0.978170 S\n0.114225 0.522610 0.978170 S\n0.523234 0.409054 0.480291 S\n0.590946 0.114180 0.480291 S\n0.885820 0.476766 0.480291 S\n",
"nsites": 23,
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"S"
],
"chemical_system": "Mn-Pr-S-Si",
"density": 4.433734352665484,
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"volume": 526.3800810497955,
"volume_molar": 13.782325831922076,
"formula_full": "Pr6 Mn1 Si2 S14",
"formula_reduced": "Pr6Mn(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -150.65917369,
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"updated_at": "2021-11-28T01:35:37.811000Z",
"spacegroup": 143
},
{
"id": "mp-1194454",
"created_at": "2022-09-04T14:42:13.163187Z",
"structure_string": "Si2 N8 O6 F12\n1.0\n2.908137 -5.037041 0.000000\n2.908137 5.037041 0.000000\n0.000000 0.000000 14.846472\nSi N O F\n2 8 6 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.408631 N\n0.666667 0.333333 0.591369 N\n0.666667 0.333333 0.908631 N\n0.333333 0.666667 0.091369 N\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.543110 0.456890 0.250000 O\n0.543110 0.086219 0.250000 O\n0.913781 0.456890 0.250000 O\n0.456890 0.543110 0.750000 O\n0.456890 0.913781 0.750000 O\n0.086219 0.543110 0.750000 O\n0.137916 0.862084 0.566882 F\n0.137916 0.275832 0.566882 F\n0.724168 0.862084 0.566882 F\n0.862084 0.137916 0.433118 F\n0.862084 0.724168 0.433118 F\n0.275832 0.137916 0.433118 F\n0.862084 0.137916 0.066882 F\n0.862084 0.724168 0.066882 F\n0.275832 0.137916 0.066882 F\n0.137916 0.862084 0.933118 F\n0.137916 0.275832 0.933118 F\n0.724168 0.862084 0.933118 F\n",
"nsites": 28,
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"elements": [
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"F"
],
"chemical_system": "F-N-O-Si",
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"density_atomic": 0.06437458232821074,
"volume": 434.95427833990965,
"volume_molar": 9.354842458311268,
"formula_full": "Si2 N8 O6 F12",
"formula_reduced": "SiN4(OF2)3",
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"energy": -135.78113222000002,
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"spacegroup": 194
},
{
"id": "mp-578781",
"created_at": "2022-09-04T14:42:13.382812Z",
"structure_string": "Ba1 P4 W16 O56\n1.0\n7.705698 0.000000 0.000000\n-3.848821 -8.688332 0.000000\n-3.852108 0.990581 -16.595051\nBa P W O\n1 4 16 56\ndirect\n0.500000 0.500000 0.500000 Ba\n0.307085 0.777151 0.435428 P\n0.692915 0.222849 0.564572 P\n0.093569 0.225121 0.563961 P\n0.906431 0.774879 0.436039 P\n0.430517 0.309085 0.052529 W\n0.350435 0.460334 0.741674 W\n0.649565 0.539666 0.258326 W\n0.067976 0.689779 0.946718 W\n0.001198 0.146447 0.358723 W\n0.785893 0.920430 0.150953 W\n0.932024 0.310221 0.053282 W\n0.214107 0.079570 0.849047 W\n0.716485 0.082400 0.848842 W\n0.854133 0.464875 0.739951 W\n0.569483 0.690915 0.947471 W\n0.145867 0.535125 0.260049 W\n0.493581 0.848842 0.642447 W\n0.998802 0.853553 0.641277 W\n0.506419 0.151158 0.357553 W\n0.283515 0.917600 0.151158 W\n0.729147 0.832661 0.637738 O\n0.589864 0.248347 0.480150 O\n0.112900 0.956878 0.739356 O\n0.864996 0.750481 0.521104 O\n0.000000 0.500000 0.000000 O\n0.604423 0.058567 0.587661 O\n0.029108 0.425268 0.163299 O\n0.583719 0.955724 0.739341 O\n0.040858 0.918660 0.165598 O\n0.135004 0.249519 0.478896 O\n0.959142 0.081340 0.834402 O\n0.416281 0.044276 0.260659 O\n0.699251 0.345880 0.621614 O\n0.559812 0.425458 0.162597 O\n0.300749 0.654120 0.378386 O\n0.914125 0.269137 0.561050 O\n0.604630 0.351118 0.322351 O\n0.463724 0.081134 0.848275 O\n0.647879 0.889413 0.895141 O\n0.536276 0.918866 0.151725 O\n0.806250 0.683560 0.939757 O\n0.732471 0.650933 0.379350 O\n0.766492 0.268378 0.784740 O\n0.602744 0.475298 0.734674 O\n0.833449 0.195642 0.945785 O\n0.193750 0.316440 0.060243 O\n0.864153 0.112655 0.104050 O\n0.712993 0.732421 0.214686 O\n0.410136 0.751653 0.519850 O\n0.075091 0.356648 0.323287 O\n0.267529 0.349067 0.620650 O\n0.352121 0.110587 0.104859 O\n0.395370 0.648882 0.677649 O\n0.440188 0.574542 0.837403 O\n0.395577 0.941433 0.412339 O\n0.166551 0.804358 0.054215 O\n0.270853 0.167339 0.362262 O\n0.753200 0.140204 0.381937 O\n0.691574 0.804578 0.053130 O\n0.246800 0.859796 0.618063 O\n0.924909 0.643352 0.676713 O\n0.308426 0.195422 0.946870 O\n0.287007 0.267579 0.785314 O\n0.970892 0.574732 0.836701 O\n0.670535 0.300679 0.050836 O\n0.887100 0.043122 0.260644 O\n0.916547 0.562487 0.273912 O\n0.233508 0.731622 0.215260 O\n0.044808 0.061395 0.586622 O\n0.135847 0.887345 0.895950 O\n0.397256 0.524702 0.265326 O\n0.085875 0.730863 0.438950 O\n0.083453 0.437513 0.726088 O\n0.955192 0.938605 0.413378 O\n0.500000 0.500000 0.000000 O\n0.329465 0.699321 0.949164 O\n",
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"elements": [
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"W",
"O"
],
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"density": 6.125769681061872,
"density_atomic": 0.06930486814766626,
"volume": 1111.0330638814276,
"volume_molar": 8.68934740221822,
"formula_full": "Ba1 P4 W16 O56",
"formula_reduced": "BaP4(W2O7)8",
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"energy": -686.3270063800001,
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"spacegroup": 2
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{
"id": "mp-1181006",
"created_at": "2022-09-04T14:42:13.105655Z",
"structure_string": "Li4 V4 Te4 O20\n1.0\n5.221001 0.000000 0.000000\n0.000000 8.481022 0.000000\n0.000000 0.000000 9.657552\nLi V Te O\n4 4 4 20\ndirect\n0.037110 0.878619 0.975932 Li\n0.537110 0.621381 0.024068 Li\n0.462890 0.121381 0.475932 Li\n0.962890 0.378619 0.524068 Li\n0.542731 0.977688 0.147711 V\n0.042731 0.522312 0.852289 V\n0.957269 0.022312 0.647711 V\n0.457269 0.477688 0.352289 V\n0.462135 0.182677 0.852541 Te\n0.962135 0.317323 0.147459 Te\n0.037865 0.817323 0.352541 Te\n0.537865 0.682677 0.647459 Te\n0.687996 0.175586 0.081242 O\n0.187996 0.324414 0.918758 O\n0.812004 0.824414 0.581242 O\n0.312004 0.675586 0.418758 O\n0.844814 0.994644 0.812015 O\n0.344814 0.505356 0.187985 O\n0.655186 0.005356 0.312015 O\n0.155186 0.494644 0.687985 O\n0.285503 0.100084 0.690678 O\n0.785503 0.399916 0.309322 O\n0.214497 0.899916 0.190678 O\n0.714497 0.600084 0.809322 O\n0.336593 0.023519 0.969631 O\n0.836593 0.476481 0.030369 O\n0.163407 0.976481 0.469631 O\n0.663407 0.523519 0.530369 O\n0.714999 0.824102 0.089313 O\n0.214999 0.675898 0.910687 O\n0.785001 0.175898 0.589313 O\n0.285001 0.324102 0.410687 O\n",
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"formula_full": "Li4 V4 Te4 O20",
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"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "mp-1208860",
"created_at": "2022-09-04T14:42:13.111876Z",
"structure_string": "Sm1 Al3 B4 O12\n1.0\n3.658401 -4.695216 0.000000\n3.658401 4.695216 0.000000\n-2.367472 0.000000 5.461138\nSm Al B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Sm\n0.055681 0.944319 0.500000 Al\n0.944319 0.500000 0.055681 Al\n0.500000 0.055681 0.944319 Al\n0.442531 0.557469 0.000000 B\n0.557469 0.000000 0.442531 B\n0.000000 0.442531 0.557469 B\n0.000000 0.000000 0.000000 B\n0.275963 0.526836 0.123570 O\n0.526836 0.123570 0.275963 O\n0.724037 0.876430 0.473164 O\n0.123570 0.275963 0.526836 O\n0.473164 0.724037 0.876430 O\n0.876430 0.473164 0.724037 O\n0.851343 0.148657 0.000000 O\n0.148657 0.000000 0.851343 O\n0.000000 0.851343 0.148657 O\n0.591005 0.408995 0.000000 O\n0.408995 0.000000 0.591005 O\n0.000000 0.591005 0.408995 O\n",
"nsites": 20,
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"formula_full": "Sm1 Al3 B4 O12",
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{
"id": "mp-1214557",
"created_at": "2022-09-04T14:42:13.116253Z",
"structure_string": "Ca8 Si12 W6 O38\n1.0\n0.000000 5.580509 22.910255\n3.734275 0.000000 22.910255\n3.734275 5.580509 0.000000\nCa Si W O\n8 12 6 38\ndirect\n0.967723 0.324337 0.164914 Ca\n0.164914 0.543026 0.967723 Ca\n0.925663 0.282277 0.706974 Ca\n0.706974 0.085086 0.925663 Ca\n0.416124 0.792442 0.206523 Ca\n0.206523 0.584911 0.416124 Ca\n0.457558 0.833876 0.665089 Ca\n0.665089 0.043477 0.457558 Ca\n0.438551 0.719089 0.693246 Si\n0.693246 0.149115 0.438551 Si\n0.530911 0.811449 0.100885 Si\n0.100885 0.556754 0.530911 Si\n0.854007 0.304726 0.266831 Si\n0.266831 0.574435 0.854007 Si\n0.945274 0.395993 0.675565 Si\n0.675565 0.983169 0.945274 Si\n0.230489 0.203568 0.271172 Si\n0.271172 0.294772 0.230489 Si\n0.046432 0.019511 0.955228 Si\n0.955228 0.978828 0.046432 Si\n0.454410 0.545590 0.454410 W\n0.704410 0.795590 0.704410 W\n0.955710 0.075946 0.511805 W\n0.511805 0.456539 0.955710 W\n0.174054 0.294290 0.793461 W\n0.793461 0.738195 0.174054 W\n0.035263 0.159920 0.328187 O\n0.328187 0.476630 0.035263 O\n0.090080 0.214737 0.773370 O\n0.773370 0.921813 0.090080 O\n0.287982 0.770524 0.400931 O\n0.400931 0.540563 0.287982 O\n0.479476 0.962018 0.709437 O\n0.709437 0.849069 0.479476 O\n0.925704 0.171009 0.174165 O\n0.174165 0.729121 0.925704 O\n0.078991 0.324296 0.520879 O\n0.520879 0.075835 0.078991 O\n0.846797 0.452799 0.544279 O\n0.544279 0.156125 0.846797 O\n0.797201 0.403203 0.093875 O\n0.093875 0.705721 0.797201 O\n0.590995 0.712181 0.277467 O\n0.277467 0.419356 0.590995 O\n0.537819 0.659005 0.830644 O\n0.830644 0.972533 0.537819 O\n0.454643 0.949921 0.185242 O\n0.185242 0.410194 0.454643 O\n0.300079 0.795357 0.839806 O\n0.839806 0.064758 0.300079 O\n0.092712 0.340065 0.121946 O\n0.121946 0.445277 0.092712 O\n0.909935 0.157288 0.804723 O\n0.804723 0.128054 0.909935 O\n0.491066 0.373743 0.636673 O\n0.636673 0.498519 0.491066 O\n0.876257 0.758934 0.751481 O\n0.751481 0.613327 0.876257 O\n0.064413 0.935587 0.064413 O\n0.314413 0.185587 0.314413 O\n0.351088 0.951283 0.045943 O\n0.045943 0.651686 0.351088 O\n0.298717 0.898912 0.598314 O\n0.598314 0.204057 0.298717 O\n",
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"volume": 954.86072133975,
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"formula_full": "Ca8 Si12 W6 O38",
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"energy": -516.92354671,
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},
{
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