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"results": [
{
"id": "jvasp-28919",
"created_at": "2022-09-04T14:37:35.975043Z",
"updated_at": "2022-09-04T14:37:35.975071Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n3.449258 0.000001 0.000000\n-1.724629 2.987132 0.000012\n-0.000000 0.000165 39.013236\nTe Mo W Se\n4 1 3 4\ndirect\n0.333358 0.666717 0.705231 Te\n0.666646 0.333292 0.421731 Te\n0.666646 0.333292 0.517376 Te\n0.333354 0.666709 0.609826 Te\n0.666685 0.333371 0.281786 Mo\n0.333315 0.666629 0.093937 W\n0.333314 0.666627 0.469576 W\n0.666686 0.333373 0.657604 W\n0.333355 0.666710 0.323703 Se\n0.666645 0.333288 0.052066 Se\n0.666646 0.333292 0.136001 Se\n0.333352 0.666705 0.239912 Se\n",
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"formula_full": "Te4 Mo1 W3 Se4",
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{
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"updated_at": "2022-09-04T14:37:35.965143Z",
"structure_string": "Nb4 Si4 Ir4\n1.0\n3.831028 0.000000 0.000000\n0.000000 6.488703 0.000000\n0.000000 0.000000 7.345017\nNb Si Ir\n4 4 4\ndirect\n0.750000 0.523851 0.828261 Nb\n0.250000 0.976148 0.328261 Nb\n0.750000 0.023851 0.671740 Nb\n0.250000 0.476148 0.171740 Nb\n0.250000 0.229956 0.875976 Si\n0.250000 0.729955 0.624024 Si\n0.750000 0.770044 0.124024 Si\n0.750000 0.270044 0.375976 Si\n0.250000 0.853496 0.936022 Ir\n0.250000 0.353496 0.563979 Ir\n0.750000 0.646503 0.436022 Ir\n0.750000 0.146503 0.063978 Ir\n",
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],
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"volume": 182.58539172209288,
"volume_molar": 9.162957747251516,
"formula_full": "Nb4 Si4 Ir4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-11398",
"created_at": "2022-09-04T14:37:35.942746Z",
"updated_at": "2022-09-04T14:37:35.942772Z",
"structure_string": "As8 Ir4\n1.0\n0.000000 6.159130 -0.002903\n6.163605 0.000000 0.000000\n0.000000 -2.447890 -5.760492\nAs Ir\n8 4\ndirect\n0.846066 0.126879 0.126173 As\n0.153934 0.626879 0.373826 As\n0.153934 0.873120 0.873826 As\n0.846066 0.373121 0.626173 As\n0.661566 0.629525 0.816363 As\n0.338433 0.129525 0.683635 As\n0.338433 0.370475 0.183636 As\n0.661566 0.870474 0.316364 As\n0.727908 0.500177 0.208843 Ir\n0.272092 0.000177 0.291156 Ir\n0.272092 0.499822 0.791156 Ir\n0.727908 0.999822 0.708843 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "As-Ir",
"density": 10.387496977480033,
"density_atomic": 0.05486312260012446,
"volume": 218.72615759520727,
"volume_molar": 10.976664241102343,
"formula_full": "As8 Ir4",
"formula_reduced": "As2Ir",
"formula_anonymous": "AB2",
"energy_above_hull": 2.5931181999999997,
"spacegroup": 14
},
{
"id": "jvasp-40432",
"created_at": "2022-09-04T14:37:56.051441Z",
"updated_at": "2022-09-04T14:37:56.051459Z",
"structure_string": "K4 Ba2 Cd2 Sb4\n1.0\n5.064518 0.000000 0.000000\n0.000000 8.562783 0.000000\n0.000000 0.000000 9.898473\nK Ba Cd Sb\n4 2 2 4\ndirect\n0.500000 0.976763 0.423669 K\n0.000000 0.652276 0.337964 K\n0.500000 0.476763 0.576331 K\n0.000000 0.152276 0.662036 K\n0.000000 0.003940 0.050561 Ba\n0.000000 0.503940 0.949439 Ba\n0.500000 0.847059 0.820513 Cd\n0.500000 0.347059 0.179487 Cd\n0.000000 0.758617 0.675942 Sb\n0.500000 0.715743 0.114948 Sb\n0.000000 0.258617 0.324058 Sb\n0.500000 0.215743 0.885052 Sb\n",
"nsites": 12,
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"elements": [
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"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-K-Sb",
"density": 4.421193940465942,
"density_atomic": 0.027955031506558193,
"volume": 429.260829027677,
"volume_molar": 21.542242792991377,
"formula_full": "K4 Ba2 Cd2 Sb4",
"formula_reduced": "K2BaCdSb2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.0,
"spacegroup": 26
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{
"id": "jvasp-28675",
"created_at": "2022-09-04T14:37:35.940306Z",
"updated_at": "2022-09-04T14:37:35.940337Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224911 -0.000006 0.000001\n-1.612460 2.792848 -0.000038\n-0.000002 -0.000434 34.112706\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666622 0.096638 Mo\n0.666687 0.333371 0.658154 Mo\n0.333337 0.666667 0.468952 W\n0.666668 0.333340 0.279173 W\n0.666673 0.333340 0.418492 Se\n0.666666 0.333327 0.519411 Se\n0.333352 0.666708 0.325043 S\n0.333363 0.666725 0.703728 S\n0.666632 0.333266 0.051063 S\n0.666652 0.333310 0.142253 S\n0.333318 0.666640 0.233318 S\n0.333345 0.666684 0.612522 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.9175377776440925,
"density_atomic": 0.039057146229449446,
"volume": 307.24210953620286,
"volume_molar": 15.418793591886267,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.754296544444444,
"spacegroup": 156
},
{
"id": "jvasp-35139",
"created_at": "2022-09-04T14:37:35.894423Z",
"updated_at": "2022-09-04T14:37:35.894437Z",
"structure_string": "Ce2 P2 O8\n1.0\n3.572724 3.572724 3.160842\n-3.572724 -3.572724 3.160842\n3.572724 -3.572724 -3.160842\nCe P O\n2 2 8\ndirect\n0.125000 0.375000 0.250000 Ce\n0.874999 0.625000 0.749999 Ce\n0.374999 0.125000 0.749999 P\n0.625000 0.874999 0.250000 P\n0.354907 0.276263 0.578643 O\n0.776263 0.197619 0.421356 O\n0.776263 0.854907 0.078644 O\n0.697618 0.276263 0.921355 O\n0.645092 0.723736 0.421356 O\n0.223736 0.802380 0.578643 O\n0.223736 0.145092 0.921355 O\n0.302381 0.723736 0.078644 O\n",
"nsites": 12,
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"elements": [
"Ce",
"P",
"O"
],
"chemical_system": "Ce-O-P",
"density": 4.837786098261895,
"density_atomic": 0.07435660159538227,
"volume": 161.38446005506026,
"volume_molar": 8.098999457734752,
"formula_full": "Ce2 P2 O8",
"formula_reduced": "CePO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.224894166666667,
"spacegroup": 141
},
{
"id": "jvasp-9152",
"created_at": "2022-09-04T14:37:36.116225Z",
"updated_at": "2022-09-04T14:37:36.116244Z",
"structure_string": "Na6 S6\n1.0\n3.793023 -6.569709 0.000000\n3.793023 6.569709 0.000000\n0.000000 -0.000000 5.380857\nNa S\n6 6\ndirect\n0.309732 -0.000000 0.000000 Na\n0.690267 0.690267 0.000000 Na\n-0.000000 0.309732 0.000000 Na\n0.643188 -0.000000 0.500000 Na\n0.356812 0.356812 0.500000 Na\n-0.000000 0.643188 0.500000 Na\n0.000000 0.000000 0.300518 S\n0.000000 0.000000 0.699482 S\n0.333333 0.666667 0.201377 S\n0.333333 0.666667 0.798623 S\n0.666667 0.333333 0.798623 S\n0.666667 0.333333 0.201377 S\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.044747439592495886,
"volume": 268.17176824598454,
"volume_molar": 13.45806780196181,
"formula_full": "Na6 S6",
"formula_reduced": "NaS",
"formula_anonymous": "AB",
"energy_above_hull": 0.1134425,
"spacegroup": 189
},
{
"id": "jvasp-23377",
"created_at": "2022-09-04T14:37:35.882156Z",
"updated_at": "2022-09-04T14:37:35.882169Z",
"structure_string": "Zr4 Mn4 P4\n1.0\n3.808388 -0.000000 0.000000\n0.000000 6.279185 0.000000\n0.000000 0.000000 7.222657\nZr Mn P\n4 4 4\ndirect\n0.250000 0.516363 0.684311 Zr\n0.250000 0.016363 0.815690 Zr\n0.750000 0.983638 0.184310 Zr\n0.750000 0.483638 0.315690 Zr\n0.750000 0.348605 0.938242 Mn\n0.250000 0.151395 0.438242 Mn\n0.750000 0.848606 0.561759 Mn\n0.250000 0.651396 0.061758 Mn\n0.250000 0.285805 0.116359 P\n0.250000 0.785805 0.383642 P\n0.750000 0.714196 0.883642 P\n0.750000 0.214196 0.616359 P\n",
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"P"
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"volume": 172.71953400623124,
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"formula_full": "Zr4 Mn4 P4",
"formula_reduced": "ZrMnP",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-23501",
"created_at": "2022-09-04T14:37:35.823792Z",
"updated_at": "2022-09-04T14:37:35.823810Z",
"structure_string": "Tm4 Ge4 Ru4\n1.0\n4.383496 0.000000 0.000000\n0.000000 6.925172 0.000000\n0.000000 0.000000 7.226842\nTm Ge Ru\n4 4 4\ndirect\n0.250000 0.988257 0.807374 Tm\n0.750001 0.011743 0.192625 Tm\n0.250000 0.488257 0.692625 Tm\n0.750001 0.511742 0.307375 Tm\n0.250000 0.293772 0.107122 Ge\n0.750001 0.706228 0.892878 Ge\n0.250000 0.793772 0.392878 Ge\n0.750001 0.206228 0.607122 Ge\n0.750001 0.842398 0.562220 Ru\n0.250000 0.157602 0.437780 Ru\n0.750001 0.342398 0.937780 Ru\n0.250000 0.657602 0.062220 Ru\n",
"nsites": 12,
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],
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"volume": 219.38136728172753,
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"formula_full": "Tm4 Ge4 Ru4",
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{
"id": "jvasp-59643",
"created_at": "2022-09-04T14:37:35.877778Z",
"updated_at": "2022-09-04T14:37:35.877794Z",
"structure_string": "Pd4 F8\n1.0\n5.332388 -0.000000 -0.000000\n-0.000000 5.332388 0.000000\n0.000000 0.000000 5.332388\nPd F\n4 8\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.342772 0.157229 0.842772 F\n0.157229 0.842772 0.342772 F\n0.842772 0.342772 0.157229 F\n0.657229 0.657229 0.657229 F\n0.342772 0.342772 0.342772 F\n0.157229 0.657229 0.842772 F\n0.842772 0.157229 0.657229 F\n0.657229 0.842772 0.157229 F\n",
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"formula_full": "Pd4 F8",
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{
"id": "jvasp-35182",
"created_at": "2022-09-04T14:37:56.092895Z",
"updated_at": "2022-09-04T14:37:56.092911Z",
"structure_string": "Na8 N3 O1\n1.0\n5.745684 -0.000000 -0.000000\n0.000000 5.745684 0.000000\n-0.000000 -0.000000 5.745684\nNa N O\n8 3 1\ndirect\n0.256582 0.743418 0.256582 Na\n0.743418 0.256582 0.256582 Na\n0.743418 0.743418 0.743418 Na\n0.256582 0.256582 0.743418 Na\n0.256582 0.743418 0.743418 Na\n0.743418 0.256582 0.743418 Na\n0.743418 0.743418 0.256582 Na\n0.256582 0.256582 0.256582 Na\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Na8 N3 O1",
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"spacegroup": 221
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{
"id": "jvasp-35183",
"created_at": "2022-09-04T14:37:56.101395Z",
"updated_at": "2022-09-04T14:37:56.101414Z",
"structure_string": "Rb8 N1 O3\n1.0\n6.838776 0.000000 -0.000000\n0.000000 6.838776 0.000000\n-0.000000 0.000000 6.838776\nRb N O\n8 1 3\ndirect\n0.253262 0.253262 0.253262 Rb\n0.746739 0.746739 0.253262 Rb\n0.746739 0.253262 0.746739 Rb\n0.253262 0.746739 0.746739 Rb\n0.253262 0.253262 0.746739 Rb\n0.746739 0.746739 0.746739 Rb\n0.746739 0.253262 0.253262 Rb\n0.253262 0.746739 0.253262 Rb\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Rb8 N1 O3",
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"spacegroup": 221
}
]
}