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{
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"results": [
{
"id": "mp-677596",
"created_at": "2022-09-04T14:40:36.445019Z",
"structure_string": "Sn5 Bi10 Te20\n1.0\n2.226996 14.803245 0.000000\n-2.226996 14.803245 0.000000\n0.000000 13.008058 19.399583\nSn Bi Te\n5 10 20\ndirect\n0.201729 0.201729 0.595717 Sn\n0.197545 0.197545 0.326919 Sn\n0.796665 0.796665 0.402564 Sn\n0.832800 0.832800 0.103697 Sn\n0.578760 0.578760 0.086176 Sn\n0.410288 0.410288 0.912646 Bi\n0.190551 0.190551 0.879555 Bi\n0.011730 0.011730 0.716727 Bi\n0.798233 0.798233 0.683379 Bi\n0.600604 0.600604 0.803746 Bi\n0.602968 0.602968 0.518227 Bi\n0.393210 0.393210 0.484508 Bi\n0.985603 0.985603 0.281755 Bi\n0.698475 0.698475 0.107868 Bi\n0.394409 0.394409 0.199496 Bi\n0.825263 0.825263 0.972891 Te\n0.598315 0.598315 0.933962 Te\n0.424136 0.424136 0.773808 Te\n0.194005 0.194005 0.740178 Te\n0.008689 0.008689 0.857436 Te\n0.018229 0.018229 0.577682 Te\n0.782047 0.782047 0.821181 Te\n0.791636 0.791636 0.542782 Te\n0.609208 0.609208 0.657094 Te\n0.614467 0.614467 0.381838 Te\n0.383651 0.383651 0.623559 Te\n0.391920 0.391920 0.343390 Te\n0.206786 0.206786 0.458703 Te\n0.227878 0.227878 0.172577 Te\n0.977795 0.977795 0.424843 Te\n0.986163 0.986163 0.146709 Te\n0.805194 0.805194 0.262307 Te\n0.574708 0.574708 0.223345 Te\n0.417266 0.417266 0.052861 Te\n0.169075 0.169075 0.029877 Te\n",
"nsites": 35,
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"elements": [
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"Bi",
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],
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"volume": 1279.0830809143629,
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"formula_full": "Sn5 Bi10 Te20",
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"updated_at": "2021-11-28T01:35:07.678000Z",
"spacegroup": 8
},
{
"id": "mp-26306",
"created_at": "2022-09-04T14:40:36.447777Z",
"structure_string": "Cr3 P4 O14\n1.0\n5.915311 0.000000 0.000000\n1.790346 6.813150 0.000000\n2.158760 0.685290 7.295612\nCr P O\n3 4 14\ndirect\n0.757971 0.528235 0.667785 Cr\n0.242029 0.471765 0.332215 Cr\n0.000000 0.000000 0.000000 Cr\n0.215493 0.697577 0.685764 P\n0.351622 0.325169 0.919649 P\n0.648378 0.674831 0.080351 P\n0.784507 0.302423 0.314236 P\n0.482434 0.678497 0.581153 O\n0.914882 0.384142 0.433329 O\n0.666511 0.680575 0.876141 O\n0.085118 0.615858 0.566671 O\n0.333489 0.319425 0.123859 O\n0.234804 0.177925 0.876574 O\n0.078780 0.895630 0.746337 O\n0.202921 0.546593 0.868049 O\n0.921220 0.104370 0.253663 O\n0.517566 0.321503 0.418847 O\n0.765196 0.822075 0.123426 O\n0.614725 0.312477 0.801913 O\n0.797079 0.453407 0.131951 O\n0.385275 0.687523 0.198087 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.8456704325972524,
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"volume": 294.0270335772442,
"volume_molar": 8.431772302130527,
"formula_full": "Cr3 P4 O14",
"formula_reduced": "Cr3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -172.50473833,
"energy_per_atom": -8.21451134904762,
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"band_gap": 1.263,
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"updated_at": "2021-11-28T01:35:05.016000Z",
"spacegroup": 2
},
{
"id": "mp-1245329",
"created_at": "2022-09-04T14:40:36.450668Z",
"structure_string": "Sn40 O40\n1.0\n11.329993 0.467410 0.172872\n0.492926 12.182149 -0.338039\n0.200422 -0.354438 12.536498\nSn O\n40 40\ndirect\n0.795536 0.261932 0.709361 Sn\n0.472250 0.194513 0.153640 Sn\n0.288693 0.440414 0.273079 Sn\n0.660003 0.574850 0.047835 Sn\n0.791719 0.239947 0.375959 Sn\n0.066731 0.677058 0.450532 Sn\n0.864761 0.011054 0.549242 Sn\n0.015922 0.874351 0.285448 Sn\n0.296512 0.909059 0.421415 Sn\n0.577942 0.077556 0.746142 Sn\n0.316888 0.872029 0.734360 Sn\n0.551806 0.078917 0.501960 Sn\n0.077647 0.396200 0.461354 Sn\n0.173313 0.871490 0.974344 Sn\n0.769012 0.128645 0.092611 Sn\n0.312861 0.985868 0.169337 Sn\n0.356225 0.594242 0.546825 Sn\n0.037331 0.611350 0.058082 Sn\n0.618055 0.969296 0.257935 Sn\n0.967152 0.006912 0.834257 Sn\n0.296858 0.135682 0.892111 Sn\n0.929437 0.417596 0.182156 Sn\n0.490464 0.718342 0.306693 Sn\n0.271191 0.414856 0.028289 Sn\n0.041960 0.188099 0.040070 Sn\n0.587951 0.892810 0.993559 Sn\n0.592225 0.333676 0.926132 Sn\n0.397847 0.316522 0.648365 Sn\n0.056017 0.696619 0.761607 Sn\n0.592345 0.538788 0.744318 Sn\n0.539182 0.376467 0.405682 Sn\n0.765589 0.884410 0.734428 Sn\n0.111165 0.352361 0.751343 Sn\n0.879815 0.468052 0.881160 Sn\n0.099076 0.123234 0.575839 Sn\n0.120014 0.165113 0.305598 Sn\n0.373078 0.692041 0.051206 Sn\n0.793988 0.750752 0.402472 Sn\n0.581557 0.776722 0.582468 Sn\n0.856427 0.555317 0.625939 Sn\n0.560966 0.726349 0.024003 O\n0.184925 0.055495 0.415072 O\n0.620019 0.198921 0.030368 O\n0.150697 0.813326 0.388272 O\n0.082905 0.417647 0.071811 O\n0.939365 0.837378 0.800995 O\n0.727688 0.573270 0.891376 O\n0.655344 0.793197 0.294775 O\n0.137153 0.524829 0.374348 O\n0.868076 0.907617 0.406707 O\n0.526545 0.242456 0.792942 O\n0.957591 0.714368 0.307800 O\n0.715392 0.968661 0.108814 O\n0.295659 0.928593 0.581233 O\n0.678453 0.630898 0.630395 O\n0.753930 0.433064 0.685377 O\n0.478367 0.246731 0.499543 O\n0.026525 0.234371 0.450567 O\n0.911300 0.468289 0.484467 O\n0.881136 0.265137 0.105483 O\n0.472120 0.463544 0.605262 O\n0.351503 0.249229 0.031804 O\n0.731570 0.120405 0.480234 O\n0.487503 0.917914 0.144303 O\n0.385780 0.484202 0.404152 O\n0.254014 0.830319 0.124545 O\n0.980588 0.258217 0.695690 O\n0.447395 0.747334 0.688657 O\n0.916843 0.067565 0.004104 O\n0.424283 0.017199 0.807862 O\n0.158661 0.408670 0.600927 O\n0.715239 0.155157 0.246819 O\n0.015545 0.615318 0.896915 O\n0.267617 0.016765 0.006741 O\n0.200790 0.313301 0.342493 O\n0.869536 0.528718 0.062041 O\n0.497443 0.676212 0.466379 O\n0.461225 0.335021 0.253993 O\n0.771965 0.314654 0.875836 O\n0.315638 0.766070 0.916410 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.1852054240640895,
"density_atomic": 0.046360590937262726,
"volume": 1725.6035434979606,
"volume_molar": 12.989784293624377,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -472.89266931,
"energy_per_atom": -5.911158366375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.733000Z",
"spacegroup": 1
},
{
"id": "mp-1266",
"created_at": "2022-09-04T14:40:36.478997Z",
"structure_string": "Na2 Se1\n1.0\n0.000000 3.426746 3.426746\n3.426746 0.000000 3.426746\n3.426746 3.426746 0.000000\nNa Se\n2 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.577942675536051,
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"volume": 80.47773393514923,
"volume_molar": 16.154941393443245,
"formula_full": "Na2 Se1",
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"formula_anonymous": "AB2",
"energy": -9.79865237,
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"updated_at": "2021-11-28T01:35:03.062000Z",
"spacegroup": 225
},
{
"id": "mp-1195154",
"created_at": "2022-09-04T14:40:36.456575Z",
"structure_string": "Ba4 Ga4 B16 H12 O40\n1.0\n3.609309 6.282125 0.000000\n-3.609309 6.282125 0.000000\n0.000000 5.999161 18.771681\nBa Ga B H O\n4 4 16 12 40\ndirect\n0.967289 0.622369 0.602372 Ba\n0.377631 0.032711 0.897628 Ba\n0.032711 0.377631 0.397628 Ba\n0.622369 0.967289 0.102372 Ba\n0.323164 0.968562 0.559582 Ga\n0.031438 0.676836 0.940418 Ga\n0.676836 0.031438 0.440418 Ga\n0.968562 0.323164 0.059582 Ga\n0.584219 0.108826 0.602365 B\n0.891174 0.415781 0.897635 B\n0.415781 0.891174 0.397635 B\n0.108826 0.584219 0.102365 B\n0.855841 0.247615 0.571463 B\n0.752385 0.144159 0.928537 B\n0.144159 0.752385 0.428537 B\n0.247615 0.855841 0.071463 B\n0.474799 0.506116 0.577001 B\n0.493884 0.525201 0.922999 B\n0.525201 0.493884 0.422999 B\n0.506116 0.474799 0.077001 B\n0.382456 0.946674 0.705526 B\n0.053326 0.617544 0.794474 B\n0.617544 0.053326 0.294474 B\n0.946674 0.382456 0.205526 B\n0.235811 0.843646 0.798637 H\n0.156354 0.764189 0.701363 H\n0.764189 0.156354 0.201363 H\n0.843646 0.235811 0.298637 H\n0.969859 0.221823 0.715785 H\n0.778177 0.030141 0.784215 H\n0.030141 0.778177 0.284215 H\n0.221823 0.969859 0.215785 H\n0.917519 0.396277 0.761302 H\n0.603723 0.082481 0.738698 H\n0.082481 0.603723 0.238698 H\n0.396277 0.917519 0.261302 H\n0.422723 0.339473 0.593499 O\n0.660527 0.577277 0.906501 O\n0.577277 0.660527 0.406501 O\n0.339473 0.422723 0.093499 O\n0.314608 0.711203 0.563307 O\n0.288797 0.685392 0.936693 O\n0.685392 0.288797 0.436693 O\n0.711203 0.314608 0.063307 O\n0.689802 0.462679 0.571559 O\n0.537321 0.310198 0.928441 O\n0.310198 0.537321 0.428441 O\n0.462679 0.689802 0.071559 O\n0.059454 0.227946 0.548774 O\n0.772054 0.940546 0.951226 O\n0.940546 0.772054 0.451226 O\n0.227946 0.059454 0.048774 O\n0.808672 0.079118 0.589893 O\n0.920882 0.191328 0.910107 O\n0.191328 0.920882 0.410107 O\n0.079118 0.808672 0.089893 O\n0.549221 0.001660 0.676889 O\n0.998340 0.450779 0.823111 O\n0.450779 0.998340 0.323111 O\n0.001660 0.549221 0.176889 O\n0.577812 0.993831 0.551765 O\n0.006169 0.422188 0.948235 O\n0.422188 0.006169 0.448235 O\n0.993831 0.577812 0.051765 O\n0.261268 0.939499 0.664798 O\n0.060501 0.738732 0.835202 O\n0.738732 0.060501 0.335202 O\n0.939499 0.261268 0.164798 O\n0.342753 0.902246 0.779582 O\n0.097754 0.657247 0.720418 O\n0.657247 0.097754 0.220418 O\n0.902246 0.342753 0.279582 O\n0.879942 0.374610 0.719541 O\n0.625390 0.120058 0.780459 O\n0.120058 0.625390 0.280459 O\n0.374610 0.879942 0.219541 O\n",
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],
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"density": 3.22495096216849,
"density_atomic": 0.08927909786242369,
"volume": 851.2630819490765,
"volume_molar": 6.745297504327308,
"formula_full": "Ba4 Ga4 B16 H12 O40",
"formula_reduced": "BaGaB4H3O10",
"formula_anonymous": "ABC3D4E10",
"energy": -556.9563573,
"energy_per_atom": -7.328373122368421,
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"spacegroup": 15
},
{
"id": "mp-695492",
"created_at": "2022-09-04T14:40:36.461089Z",
"structure_string": "Ca2 Fe3 Sb1 P6 O24\n1.0\n7.785742 -4.336096 0.000000\n7.785742 4.336096 0.000000\n5.370850 0.000000 7.111503\nCa Fe Sb P O\n2 3 1 6 24\ndirect\n0.005668 0.005668 0.005668 Ca\n0.499885 0.499885 0.499885 Ca\n0.647250 0.647250 0.647250 Fe\n0.351905 0.351905 0.351905 Fe\n0.148527 0.148527 0.148527 Fe\n0.853198 0.853198 0.853198 Sb\n0.537638 0.957982 0.252245 P\n0.252245 0.537638 0.957982 P\n0.957982 0.252245 0.537638 P\n0.042101 0.747752 0.455694 P\n0.747752 0.455694 0.042101 P\n0.455694 0.042101 0.747752 P\n0.493438 0.876085 0.708906 O\n0.876085 0.708906 0.493438 O\n0.731063 0.937918 0.075261 O\n0.708906 0.493438 0.876085 O\n0.379512 0.989974 0.205020 O\n0.565690 0.770138 0.415502 O\n0.075261 0.731063 0.937918 O\n0.415502 0.565690 0.770138 O\n0.770138 0.415502 0.565690 O\n0.015445 0.787778 0.623724 O\n0.060753 0.919778 0.273957 O\n0.787778 0.623724 0.015445 O\n0.205020 0.379512 0.989974 O\n0.937918 0.075261 0.731063 O\n0.989974 0.205020 0.379512 O\n0.228083 0.579864 0.440443 O\n0.579864 0.440443 0.228083 O\n0.919778 0.273957 0.060753 O\n0.440443 0.228083 0.579864 O\n0.623724 0.015445 0.787778 O\n0.284394 0.514835 0.122594 O\n0.273957 0.060753 0.919778 O\n0.122594 0.284394 0.514835 O\n0.514835 0.122594 0.284394 O\n",
"nsites": 36,
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"elements": [
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"Fe",
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"P",
"O"
],
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"density": 3.248280308874379,
"density_atomic": 0.07497426389973895,
"volume": 480.1647675813373,
"volume_molar": 8.03227727324305,
"formula_full": "Ca2 Fe3 Sb1 P6 O24",
"formula_reduced": "Ca2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -278.16645834,
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"updated_at": "2021-11-28T01:35:04.353000Z",
"spacegroup": 146
},
{
"id": "mp-1030784",
"created_at": "2022-09-04T14:40:36.472339Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691608 -2.929950 0.000000\n1.691608 2.929950 0.000000\n0.000000 0.000000 38.498971\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.420584 Te\n0.333333 0.666667 0.518738 Te\n0.000000 0.000000 0.093923 Mo\n0.333333 0.666667 0.281759 Mo\n0.000000 0.000000 0.469640 W\n0.333333 0.666667 0.657556 W\n0.000000 0.000000 0.324768 Se\n0.000000 0.000000 0.700692 Se\n0.333333 0.666667 0.050955 Se\n0.333333 0.666667 0.136924 Se\n0.000000 0.000000 0.238813 Se\n0.000000 0.000000 0.614395 Se\n",
"nsites": 12,
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"W",
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],
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"volume": 381.6269680685229,
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"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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{
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