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{
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"results": [
{
"id": "mp-4701",
"created_at": "2022-09-04T14:46:35.703723Z",
"structure_string": "Cu1 Sn1 F6\n1.0\n5.177802 -0.028198 0.017700\n2.464647 3.983124 2.419327\n0.002503 0.003663 5.493564\nCu Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Sn\n0.755469 0.875265 0.246539 F\n0.244531 0.124735 0.753461 F\n0.606197 0.532582 0.734321 F\n0.393803 0.467418 0.265679 F\n0.129314 0.115119 0.247476 F\n0.870686 0.884881 0.752524 F\n",
"nsites": 8,
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"elements": [
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"Sn",
"F"
],
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"density": 4.329061728986704,
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"volume": 113.63403509081058,
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"formula_full": "Cu1 Sn1 F6",
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},
{
"id": "mp-1094588",
"created_at": "2022-09-04T14:46:35.707333Z",
"structure_string": "Li1 Mg5\n1.0\n1.584828 -2.745002 0.000000\n1.584828 2.745002 0.000000\n0.000000 0.000000 15.344123\nLi Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.835995 Mg\n0.666667 0.333333 0.666966 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.333034 Mg\n0.000000 0.000000 0.164005 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.5978662795666436,
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"volume": 133.50479602566662,
"volume_molar": 13.399744563360882,
"formula_full": "Li1 Mg5",
"formula_reduced": "LiMg5",
"formula_anonymous": "AB5",
"energy": -9.88227254,
"energy_per_atom": -1.6470454233333334,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:39.412000Z",
"spacegroup": 187
},
{
"id": "mp-677082",
"created_at": "2022-09-04T14:46:35.709130Z",
"structure_string": "Ce16 Si16 N28 Cl4 O12\n1.0\n10.589632 0.000000 0.000000\n0.000000 10.393111 0.000000\n0.000000 0.000000 10.458177\nCe Si N Cl O\n16 16 28 4 12\ndirect\n0.041632 0.813608 0.690239 Ce\n0.101821 0.107418 0.109556 Ce\n0.180118 0.195305 0.449794 Ce\n0.188301 0.455533 0.187933 Ce\n0.311699 0.544467 0.687933 Ce\n0.319882 0.804695 0.949794 Ce\n0.398179 0.892582 0.609556 Ce\n0.458368 0.186392 0.190239 Ce\n0.541632 0.686392 0.309761 Ce\n0.601821 0.392582 0.890444 Ce\n0.680118 0.304695 0.550206 Ce\n0.688301 0.044467 0.812067 Ce\n0.811699 0.955533 0.312067 Ce\n0.819882 0.695305 0.050206 Ce\n0.898179 0.607418 0.390444 Ce\n0.958368 0.313608 0.809761 Ce\n0.071150 0.571969 0.928778 Si\n0.076969 0.748090 0.196863 Si\n0.194741 0.080697 0.743600 Si\n0.245673 0.304311 0.919441 Si\n0.254327 0.695689 0.419441 Si\n0.305259 0.919303 0.243600 Si\n0.423031 0.251910 0.696863 Si\n0.428850 0.428031 0.428778 Si\n0.571150 0.928031 0.071222 Si\n0.576969 0.751910 0.803137 Si\n0.694741 0.419303 0.256400 Si\n0.745673 0.195689 0.080559 Si\n0.754327 0.804311 0.580559 Si\n0.805259 0.580697 0.756400 Si\n0.923031 0.248090 0.303137 Si\n0.928850 0.071969 0.571222 Si\n0.056067 0.634632 0.078000 N\n0.076578 0.288125 0.261623 N\n0.076057 0.054597 0.635894 N\n0.129201 0.652457 0.325116 N\n0.135557 0.421929 0.943400 N\n0.153322 0.174385 0.872357 N\n0.176933 0.871633 0.152826 N\n0.323067 0.128367 0.652826 N\n0.346678 0.825615 0.372357 N\n0.364443 0.578071 0.443400 N\n0.370799 0.347543 0.825116 N\n0.423943 0.945403 0.135894 N\n0.423422 0.711875 0.761623 N\n0.443933 0.365368 0.578000 N\n0.556067 0.865368 0.922000 N\n0.576578 0.211875 0.738377 N\n0.576057 0.445403 0.364106 N\n0.629201 0.847543 0.674884 N\n0.635557 0.078071 0.056600 N\n0.653322 0.325615 0.127643 N\n0.676933 0.628367 0.847174 N\n0.823067 0.371633 0.347174 N\n0.846678 0.674385 0.627643 N\n0.864443 0.921929 0.556600 N\n0.870799 0.152457 0.174884 N\n0.923943 0.554597 0.864106 N\n0.923422 0.788125 0.238377 N\n0.943933 0.134632 0.422000 N\n0.071408 0.428828 0.575208 Cl\n0.428592 0.571172 0.075208 Cl\n0.571408 0.071172 0.424792 Cl\n0.928592 0.928828 0.924792 Cl\n0.160412 0.665586 0.835238 O\n0.208575 0.736404 0.568486 O\n0.233245 0.929627 0.788589 O\n0.266755 0.070373 0.288589 O\n0.291425 0.263596 0.068486 O\n0.339588 0.334414 0.335238 O\n0.660412 0.834414 0.164762 O\n0.708575 0.763596 0.431514 O\n0.733245 0.570373 0.211411 O\n0.766755 0.429627 0.711411 O\n0.791425 0.236404 0.931514 O\n0.839588 0.165586 0.664762 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Ce",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-N-O-Si",
"density": 4.929911894315399,
"density_atomic": 0.06602846036584412,
"volume": 1151.0188118715255,
"volume_molar": 9.120522766445113,
"formula_full": "Ce16 Si16 N28 Cl4 O12",
"formula_reduced": "Ce4Si4N7ClO3",
"formula_anonymous": "AB3C4D4E7",
"energy": -643.8188970899998,
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"energy_uncorrected": -623.01089709,
"band_gap": 0.1113999999999997,
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"is_magnetic": true,
"total_magnetization": 7.8070593,
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"updated_at": "2021-11-28T01:37:39.026000Z",
"spacegroup": 19
},
{
"id": "mp-1184000",
"created_at": "2022-09-04T14:46:35.709598Z",
"structure_string": "Ce2 Pu6\n1.0\n6.771678 0.008718 0.000000\n-3.378292 5.824242 0.000000\n0.000000 0.000000 5.212372\nCe Pu\n2 6\ndirect\n0.333575 0.666960 0.750001 Ce\n0.666647 0.333186 0.250000 Ce\n0.164068 0.328047 0.250000 Pu\n0.671677 0.835784 0.250000 Pu\n0.164125 0.835774 0.250000 Pu\n0.835958 0.672060 0.750001 Pu\n0.328184 0.164134 0.750001 Pu\n0.835765 0.164054 0.750001 Pu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Pu"
],
"chemical_system": "Ce-Pu",
"density": 14.078553737462192,
"density_atomic": 0.03888612631050026,
"volume": 205.72890022835196,
"volume_molar": 15.486604944689148,
"formula_full": "Ce2 Pu6",
"formula_reduced": "CePu3",
"formula_anonymous": "AB3",
"energy": -95.87112242,
"energy_per_atom": -11.9838903025,
"energy_above_hull": null,
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"energy_uncorrected": -95.87112242,
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"updated_at": "2021-11-28T01:37:32.359000Z",
"spacegroup": 194
},
{
"id": "mp-1229294",
"created_at": "2022-09-04T14:46:35.710771Z",
"structure_string": "Al2 Zn2 H20 O14 F10\n1.0\n0.063943 0.136477 -6.693816\n-5.131407 -6.919086 1.181235\n-5.331983 7.020222 0.841703\nAl Zn H O F\n2 2 20 14 10\ndirect\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.101503 0.753014 0.381680 H\n0.104595 0.366215 0.723955 H\n0.898497 0.246986 0.618320 H\n0.895405 0.633785 0.276045 H\n0.945729 0.010050 0.691500 H\n0.954321 0.693444 0.021897 H\n0.054271 0.989950 0.308500 H\n0.045679 0.306556 0.978103 H\n0.602690 0.940339 0.835799 H\n0.594507 0.854781 0.973533 H\n0.397310 0.059661 0.164201 H\n0.405493 0.145219 0.026467 H\n0.177517 0.983827 0.726479 H\n0.182476 0.734363 0.984182 H\n0.822483 0.016173 0.273521 H\n0.817524 0.265637 0.015818 H\n0.665614 0.250532 0.366959 H\n0.644107 0.415949 0.321867 H\n0.334386 0.749468 0.633041 H\n0.355893 0.584051 0.678133 H\n0.682412 0.931293 0.931657 O\n0.317588 0.068707 0.068343 O\n0.728916 0.369226 0.384890 O\n0.271084 0.630774 0.615110 O\n0.042276 0.976719 0.762803 O\n0.042913 0.754096 0.965926 O\n0.957724 0.023281 0.237197 O\n0.957087 0.245904 0.034074 O\n0.726768 0.593052 0.729916 O\n0.273232 0.406948 0.270084 O\n0.004891 0.644031 0.361564 O\n0.995109 0.355969 0.638436 O\n0.602227 0.487454 0.761006 O\n0.397773 0.512546 0.238994 O\n0.574742 0.069775 0.322202 F\n0.565288 0.311993 0.000195 F\n0.425258 0.930225 0.677798 F\n0.434712 0.688007 0.999805 F\n0.769237 0.085112 0.600127 F\n0.747561 0.595676 0.092874 F\n0.230763 0.914888 0.399873 F\n0.252439 0.404324 0.907126 F\n0.572612 0.810938 0.420607 F\n0.427388 0.189062 0.579393 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Al",
"Zn",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O-Zn",
"density": 2.110708363781327,
"density_atomic": 0.09858004346336519,
"volume": 486.9139666979149,
"volume_molar": 6.10888426138499,
"formula_full": "Al2 Zn2 H20 O14 F10",
"formula_reduced": "AlZnH10O7F5",
"formula_anonymous": "ABC5D7E10",
"energy": -250.23557143,
"energy_per_atom": -5.2132410714583335,
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"spacegroup": 2
},
{
"id": "mp-755234",
"created_at": "2022-09-04T14:46:35.714716Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772241 0.000003 -0.000013\n-0.000028 -4.750217 9.209608\n-0.000006 -9.537674 -0.019168\nTa Cr N O\n8 4 4 20\ndirect\n0.990911 0.334608 0.841186 Ta\n0.990909 0.334610 0.341183 Ta\n0.509088 0.834613 0.841185 Ta\n0.509095 0.834613 0.341183 Ta\n0.991645 0.676945 0.158928 Ta\n0.991652 0.676946 0.658936 Ta\n0.508345 0.176950 0.158930 Ta\n0.508351 0.176948 0.658931 Ta\n0.000713 0.998553 0.000292 Cr\n0.499325 0.498624 0.500272 Cr\n0.000682 0.998682 0.500192 Cr\n0.499350 0.498680 0.000182 Cr\n0.697861 0.331226 0.985385 N\n0.697851 0.331223 0.485383 N\n0.802147 0.831225 0.985381 N\n0.802147 0.831225 0.485383 N\n0.197857 0.495891 0.848471 O\n0.197873 0.495891 0.348473 O\n0.302127 0.995890 0.848473 O\n0.302135 0.995889 0.348475 O\n0.195295 0.828821 0.683314 O\n0.195292 0.828826 0.183315 O\n0.304700 0.328822 0.183313 O\n0.304710 0.328826 0.683311 O\n0.199790 0.168263 0.012831 O\n0.199799 0.168264 0.512831 O\n0.300197 0.668266 0.012829 O\n0.300204 0.668263 0.512832 O\n0.689806 0.998583 0.653175 O\n0.689818 0.998584 0.153180 O\n0.810168 0.498577 0.153176 O\n0.810160 0.498580 0.653177 O\n0.693260 0.667024 0.816468 O\n0.693251 0.667021 0.316473 O\n0.806740 0.167023 0.316471 O\n0.806747 0.167021 0.816474 O\n",
"nsites": 36,
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"elements": [
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"Cr",
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],
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"density": 8.03947273123004,
"density_atomic": 0.08579195454345391,
"volume": 419.6197672797614,
"volume_molar": 7.019470289547682,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.22740084,
"energy_per_atom": -10.061872245555556,
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"updated_at": "2021-11-28T01:37:39.863000Z",
"spacegroup": 7
},
{
"id": "mp-9270",
"created_at": "2022-09-04T14:46:35.737486Z",
"structure_string": "Sb4 Ir4 S4\n1.0\n6.098477 0.000000 0.000000\n0.000000 6.111584 0.000000\n0.000000 0.000000 6.111689\nSb Ir S\n4 4 4\ndirect\n0.633963 0.379659 0.382267 Sb\n0.366037 0.620341 0.882267 Sb\n0.633963 0.120341 0.882267 Sb\n0.366037 0.879659 0.382267 Sb\n0.766987 0.511014 0.999149 Ir\n0.233013 0.488986 0.499149 Ir\n0.766987 0.988986 0.499149 Ir\n0.233013 0.011014 0.999149 Ir\n0.126242 0.118149 0.620784 S\n0.873758 0.881851 0.120784 S\n0.126242 0.381851 0.120784 S\n0.873758 0.618149 0.620784 S\n",
"nsites": 12,
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"elements": [
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"Ir",
"S"
],
"chemical_system": "Ir-S-Sb",
"density": 10.090239626614167,
"density_atomic": 0.052679885697053584,
"volume": 227.7909270534193,
"volume_molar": 11.431575221388192,
"formula_full": "Sb4 Ir4 S4",
"formula_reduced": "SbIrS",
"formula_anonymous": "ABC",
"energy": -76.94105582,
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"updated_at": "2021-11-28T01:37:39.531000Z",
"spacegroup": 29
},
{
"id": "mp-1207324",
"created_at": "2022-09-04T14:46:35.738744Z",
"structure_string": "Sm2 Si2 Ru1\n1.0\n2.854073 0.000000 0.000000\n0.000000 2.854073 0.000000\n0.000000 0.000000 13.997729\nSm Si Ru\n2 2 1\ndirect\n0.500000 0.500000 0.624367 Sm\n0.500000 0.500000 0.375633 Sm\n0.500000 0.500000 0.164991 Si\n0.500000 0.500000 0.835009 Si\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 6.669447482700237,
"density_atomic": 0.043851279416946456,
"volume": 114.02175869166852,
"volume_molar": 13.733101610879626,
"formula_full": "Sm2 Si2 Ru1",
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"energy": -25.04874076,
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{
"id": "mp-559837",
"created_at": "2022-09-04T14:46:35.742049Z",
"structure_string": "Bi4 Te4 W2 O20\n1.0\n2.853861 6.343213 0.000000\n-2.853861 6.343213 0.000000\n0.000000 0.269808 12.478502\nBi Te W O\n4 4 2 20\ndirect\n0.332968 0.849096 0.456729 Bi\n0.849096 0.332968 0.956729 Bi\n0.150904 0.667032 0.043271 Bi\n0.667032 0.150904 0.543271 Bi\n0.076201 0.542310 0.359109 Te\n0.923799 0.457690 0.640891 Te\n0.542310 0.076201 0.859109 Te\n0.457690 0.923799 0.140891 Te\n0.176547 0.823453 0.750000 W\n0.823453 0.176547 0.250000 W\n0.470986 0.679429 0.061364 O\n0.679429 0.470986 0.561364 O\n0.908262 0.093257 0.098970 O\n0.998070 0.772420 0.244757 O\n0.783138 0.782611 0.451243 O\n0.001930 0.227580 0.755243 O\n0.091738 0.906743 0.901030 O\n0.093257 0.908262 0.598970 O\n0.216862 0.217389 0.548757 O\n0.772420 0.998070 0.744757 O\n0.265648 0.512599 0.743963 O\n0.734352 0.487401 0.256037 O\n0.529014 0.320571 0.938636 O\n0.782611 0.783138 0.951243 O\n0.227580 0.001930 0.255243 O\n0.487401 0.734352 0.756037 O\n0.217389 0.216862 0.048757 O\n0.906743 0.091738 0.401030 O\n0.320571 0.529014 0.438636 O\n0.512599 0.265648 0.243963 O\n",
"nsites": 30,
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],
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"volume": 451.78786342301595,
"volume_molar": 9.069100357310193,
"formula_full": "Bi4 Te4 W2 O20",
"formula_reduced": "Bi2Te2WO10",
"formula_anonymous": "AB2C2D10",
"energy": -206.17289805,
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{
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{
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"formula_full": "Li8 Mn2 V2 P6 O24",
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{
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"structure_string": "Nd10 Sb6\n1.0\n0.000000 0.000000 -6.479161\n-4.679368 -8.104903 0.000000\n-4.675384 8.102603 0.000000\nNd Sb\n10 6\ndirect\n0.500001 0.333330 0.666684 Nd\n0.500001 0.666646 0.333316 Nd\n0.000001 0.666670 0.333316 Nd\n0.000001 0.333354 0.666684 Nd\n0.750000 0.250498 0.000000 Nd\n0.750000 0.749580 0.749524 Nd\n0.750000 0.000057 0.250476 Nd\n0.250000 0.749502 0.000000 Nd\n0.250000 0.250420 0.250476 Nd\n0.250000 0.999943 0.749524 Nd\n0.749997 0.612402 0.000000 Sb\n0.750001 0.387635 0.387629 Sb\n0.750001 0.000006 0.612371 Sb\n0.249997 0.387598 0.000000 Sb\n0.250001 0.612365 0.612371 Sb\n0.250001 0.999994 0.387629 Sb\n",
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"formula_full": "Nd10 Sb6",
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]
}