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{
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"results": [
{
"id": "mp-1202266",
"created_at": "2022-09-04T14:42:14.534582Z",
"structure_string": "Rb4 Pr2 H16 N10 O38\n1.0\n4.531929 5.589325 0.000000\n-4.531929 5.589325 0.000000\n0.000000 3.753974 18.142797\nRb Pr H N O\n4 2 16 10 38\ndirect\n0.053570 0.867585 0.622640 Rb\n0.867585 0.053570 0.122640 Rb\n0.643156 0.456175 0.570548 Rb\n0.456175 0.643156 0.070548 Rb\n0.305276 0.200367 0.398644 Pr\n0.200367 0.305276 0.898644 Pr\n0.100760 0.833958 0.421112 H\n0.833958 0.100760 0.921112 H\n0.933539 0.005596 0.438716 H\n0.005596 0.933539 0.938716 H\n0.672272 0.405316 0.372846 H\n0.405316 0.672272 0.872846 H\n0.502853 0.577535 0.358332 H\n0.577535 0.502853 0.858332 H\n0.781623 0.478757 0.181263 H\n0.478757 0.781623 0.681263 H\n0.624955 0.378801 0.230070 H\n0.378801 0.624955 0.730070 H\n0.232520 0.888927 0.208897 H\n0.888927 0.232520 0.708897 H\n0.192270 0.679477 0.224959 H\n0.679477 0.192270 0.724959 H\n0.954667 0.540102 0.402088 N\n0.540102 0.954667 0.902088 N\n0.917412 0.567634 0.799630 N\n0.567634 0.917412 0.299630 N\n0.362864 0.156397 0.050933 N\n0.156397 0.362864 0.550933 N\n0.297907 0.177735 0.742271 N\n0.177735 0.297907 0.242271 N\n0.965041 0.581612 0.008551 N\n0.581612 0.965041 0.508551 N\n0.811673 0.664545 0.415999 O\n0.664545 0.811673 0.915999 O\n0.566410 0.124332 0.904581 O\n0.124332 0.566410 0.404581 O\n0.376994 0.939326 0.886042 O\n0.939326 0.376994 0.386042 O\n0.815951 0.662319 0.753593 O\n0.662319 0.815951 0.253593 O\n0.094725 0.577061 0.795927 O\n0.577061 0.094725 0.295927 O\n0.851453 0.453144 0.853600 O\n0.453144 0.851453 0.353600 O\n0.457377 0.084835 0.102638 O\n0.084835 0.457377 0.602638 O\n0.261774 0.059606 0.025877 O\n0.059606 0.261774 0.525877 O\n0.363856 0.326958 0.019229 O\n0.326958 0.363856 0.519229 O\n0.343113 0.112028 0.682559 O\n0.112028 0.343113 0.182559 O\n0.132688 0.177291 0.779714 O\n0.177291 0.132688 0.279714 O\n0.416241 0.249223 0.770064 O\n0.249223 0.416241 0.270064 O\n0.877103 0.683452 0.056113 O\n0.683452 0.877103 0.556113 O\n0.942297 0.409472 0.010193 O\n0.409472 0.942297 0.510193 O\n0.082720 0.644880 0.955497 O\n0.644880 0.082720 0.455497 O\n0.072885 0.961950 0.437343 O\n0.961950 0.072885 0.937343 O\n0.538244 0.436395 0.362677 O\n0.436395 0.538244 0.862677 O\n0.676718 0.414274 0.178903 O\n0.414274 0.676718 0.678903 O\n0.183544 0.794702 0.188269 O\n0.794702 0.183544 0.688269 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Pr-Rb",
"density": 2.507363802644294,
"density_atomic": 0.07615901924421772,
"volume": 919.129483213699,
"volume_molar": 7.907324463684218,
"formula_full": "Rb4 Pr2 H16 N10 O38",
"formula_reduced": "Rb2PrH8N5O19",
"formula_anonymous": "AB2C5D8E19",
"energy": -436.18238386,
"energy_per_atom": -6.231176912285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.07638386,
"band_gap": 3.4687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2095172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.173000Z",
"spacegroup": 9
},
{
"id": "mp-772495",
"created_at": "2022-09-04T14:42:14.455848Z",
"structure_string": "Na4 Sn2 As2 C2 O14\n1.0\n7.121031 0.000000 0.000000\n0.000000 5.418639 0.000000\n0.000000 0.127145 9.288478\nNa Sn As C O\n4 2 2 2 14\ndirect\n0.500181 0.231587 0.786649 Na\n0.999819 0.231587 0.786649 Na\n0.499819 0.768413 0.213351 Na\n0.000181 0.768413 0.213351 Na\n0.750000 0.782911 0.642933 Sn\n0.250000 0.217089 0.357067 Sn\n0.250000 0.710152 0.586385 As\n0.750000 0.289848 0.413615 As\n0.750000 0.727667 0.932421 C\n0.250000 0.272333 0.067579 C\n0.250000 0.293257 0.932281 O\n0.750000 0.945019 0.865359 O\n0.750000 0.534395 0.846360 O\n0.054289 0.821689 0.674362 O\n0.445711 0.821689 0.674362 O\n0.750000 0.190608 0.593348 O\n0.250000 0.389372 0.585439 O\n0.750000 0.610628 0.414561 O\n0.250000 0.809392 0.406652 O\n0.554289 0.178311 0.325638 O\n0.945711 0.178311 0.325638 O\n0.250000 0.465605 0.153640 O\n0.250000 0.054981 0.134641 O\n0.750000 0.706743 0.067719 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Sn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-Sn",
"density": 3.369351991883476,
"density_atomic": 0.06696279768762395,
"volume": 358.40796425439186,
"volume_molar": 8.993263376020819,
"formula_full": "Na4 Sn2 As2 C2 O14",
"formula_reduced": "Na2SnAsCO7",
"formula_anonymous": "ABCD2E7",
"energy": -156.17687953,
"energy_per_atom": -6.507369980416667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.55887953,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.021201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.904000Z",
"spacegroup": 11
},
{
"id": "mp-850367",
"created_at": "2022-09-04T14:42:15.132980Z",
"structure_string": "Li4 Mn5 Sn1 P6 O24\n1.0\n8.654597 0.000000 0.000000\n3.960425 7.760496 0.000000\n3.950619 2.465588 7.367412\nLi Mn Sn P O\n4 5 1 6 24\ndirect\n0.251755 0.648139 0.849798 Li\n0.706791 0.355829 0.149927 Li\n0.357450 0.146329 0.710820 Li\n0.148280 0.703879 0.359164 Li\n0.981161 0.000088 0.995530 Mn\n0.654101 0.652321 0.646511 Mn\n0.512506 0.500479 0.495639 Mn\n0.846923 0.848855 0.846556 Mn\n0.345447 0.340948 0.346928 Mn\n0.149288 0.148705 0.154777 Sn\n0.943809 0.559385 0.255357 P\n0.558296 0.253886 0.944067 P\n0.254177 0.942105 0.561289 P\n0.753954 0.056344 0.445064 P\n0.435142 0.751037 0.052845 P\n0.066313 0.448311 0.756630 P\n0.531014 0.319198 0.094612 O\n0.323976 0.089856 0.532064 O\n0.090509 0.525344 0.331282 O\n0.948225 0.735422 0.089418 O\n0.991286 0.394456 0.193271 O\n0.753550 0.573592 0.396456 O\n0.742783 0.100866 0.923544 O\n0.548061 0.410623 0.763850 O\n0.829092 0.018811 0.589307 O\n0.395743 0.749874 0.575960 O\n0.902669 0.090924 0.242420 O\n0.593257 0.815930 0.996772 O\n0.397286 0.182034 0.997247 O\n0.101941 0.923256 0.748377 O\n0.601839 0.248190 0.423382 O\n0.190159 0.988155 0.399075 O\n0.423127 0.599275 0.244211 O\n0.237948 0.904486 0.093482 O\n0.252903 0.418469 0.600136 O\n0.056067 0.588891 0.822364 O\n0.089388 0.247157 0.906659 O\n0.898807 0.494247 0.710129 O\n0.696750 0.903778 0.471411 O\n0.438219 0.697525 0.906668 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.3255856205146626,
"density_atomic": 0.08083672401007207,
"volume": 494.82460465636996,
"volume_molar": 7.449758551880029,
"formula_full": "Li4 Mn5 Sn1 P6 O24",
"formula_reduced": "Li4Mn5Sn(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -309.41686554999995,
"energy_per_atom": -7.735421638749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -284.58886555,
"band_gap": 2.0280000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.734000Z",
"spacegroup": 1
},
{
"id": "mp-1026912",
"created_at": "2022-09-04T14:42:15.124074Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.699993 -2.944474 0.000000\n1.699993 2.944474 0.000000\n0.000000 0.000000 38.738438\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330411 Te\n0.000000 0.000000 0.705816 Te\n0.000000 0.000000 0.233121 Te\n0.000000 0.000000 0.609239 Te\n0.000000 0.000000 0.093935 Mo\n0.333333 0.666667 0.657558 Mo\n0.000000 0.000000 0.469693 W\n0.333333 0.666667 0.281806 W\n0.333333 0.666667 0.426993 Se\n0.333333 0.666667 0.512310 Se\n0.333333 0.666667 0.055135 S\n0.333333 0.666667 0.132732 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.532074431484168,
"density_atomic": 0.030942420816595127,
"volume": 387.81710297095196,
"volume_molar": 19.462409860220724,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.72363211000001,
"energy_per_atom": -6.976969342500001,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -80.08563211,
"band_gap": 1.2666000000000004,
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"updated_at": "2021-11-28T01:35:39.827000Z",
"spacegroup": 156
},
{
"id": "mp-729015",
"created_at": "2022-09-04T14:42:15.090935Z",
"structure_string": "Cr4 Cu4 P4 Pb8 O36\n1.0\n5.867107 0.000000 0.000000\n0.000000 9.647011 0.000000\n0.000000 0.374844 13.895516\nCr Cu P Pb O\n4 4 4 8 36\ndirect\n0.245403 0.317626 0.365642 Cr\n0.254597 0.817626 0.865642 Cr\n0.754597 0.682374 0.634358 Cr\n0.745403 0.182374 0.134358 Cr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.236048 0.175890 0.655068 P\n0.263952 0.675890 0.155068 P\n0.763952 0.824110 0.344932 P\n0.736048 0.324110 0.844932 P\n0.261557 0.016922 0.230959 Pb\n0.238443 0.516922 0.730959 Pb\n0.738443 0.983078 0.769041 Pb\n0.761557 0.483078 0.269041 Pb\n0.736802 0.325399 0.546316 Pb\n0.763198 0.825399 0.046316 Pb\n0.263198 0.674601 0.453684 Pb\n0.236802 0.174601 0.953684 Pb\n0.462073 0.108277 0.614198 O\n0.037927 0.608277 0.114198 O\n0.537927 0.891723 0.385802 O\n0.962073 0.391723 0.885802 O\n0.015089 0.106712 0.611677 O\n0.484911 0.606712 0.111677 O\n0.984911 0.893288 0.388323 O\n0.515089 0.393288 0.888323 O\n0.235516 0.330330 0.621114 O\n0.264484 0.830330 0.121114 O\n0.764484 0.669670 0.378886 O\n0.735516 0.169670 0.878886 O\n0.224682 0.152928 0.763773 O\n0.275318 0.652928 0.263773 O\n0.775318 0.847072 0.236227 O\n0.724682 0.347072 0.736227 O\n0.485922 0.405263 0.396479 O\n0.014078 0.905263 0.896479 O\n0.514078 0.594737 0.603521 O\n0.985922 0.094737 0.103521 O\n0.012569 0.402805 0.406262 O\n0.487431 0.902805 0.906262 O\n0.987431 0.597195 0.593738 O\n0.512569 0.097195 0.093738 O\n0.254937 0.156900 0.410302 O\n0.245063 0.656900 0.910302 O\n0.745063 0.843100 0.589698 O\n0.754937 0.343100 0.089698 O\n0.223053 0.308467 0.248721 O\n0.276947 0.808467 0.748721 O\n0.776947 0.691533 0.751279 O\n0.723053 0.191533 0.251279 O\n0.748975 0.104658 0.465497 O\n0.751025 0.604658 0.965497 O\n0.251025 0.895342 0.534503 O\n0.248975 0.395342 0.034503 O\n",
"nsites": 56,
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"elements": [
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"Cu",
"P",
"Pb",
"O"
],
"chemical_system": "Cr-Cu-O-P-Pb",
"density": 5.953215228809032,
"density_atomic": 0.07120271699527445,
"volume": 786.4868415585403,
"volume_molar": 8.457740117416693,
"formula_full": "Cr4 Cu4 P4 Pb8 O36",
"formula_reduced": "CrCuPPb2O9",
"formula_anonymous": "ABCD2E9",
"energy": -386.47405115,
"energy_per_atom": -6.901322341964286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:39.993000Z",
"spacegroup": 14
},
{
"id": "mp-1103771",
"created_at": "2022-09-04T14:42:15.017834Z",
"structure_string": "Ba2 Li4 Mn2 V4 O16\n1.0\n-2.674715 -4.635085 0.000750\n-5.357928 0.006102 -7.402246\n2.675281 -4.634218 -7.395748\nBa Li Mn V O\n2 4 2 4 16\ndirect\n0.750186 0.250086 0.249791 Ba\n0.249956 0.750113 0.749889 Ba\n0.618609 0.714405 0.048124 Li\n0.118742 0.214406 0.548075 Li\n0.381229 0.285615 0.951931 Li\n0.881313 0.785614 0.451881 Li\n0.500920 0.499713 0.500182 Mn\n0.999560 0.000026 0.999823 Mn\n0.126665 0.539702 0.207049 V\n0.626591 0.039688 0.707027 V\n0.873388 0.460338 0.793004 V\n0.373284 0.960281 0.292999 V\n0.243798 0.423295 0.090188 O\n0.743768 0.923289 0.590211 O\n0.756211 0.576719 0.909801 O\n0.256169 0.076722 0.409853 O\n0.774539 0.262117 0.922452 O\n0.274620 0.762082 0.422481 O\n0.220518 0.441638 0.742842 O\n0.720412 0.941626 0.242897 O\n0.728588 0.574745 0.609876 O\n0.228495 0.074683 0.109930 O\n0.225202 0.737927 0.077499 O\n0.725466 0.237842 0.577588 O\n0.779456 0.558365 0.257172 O\n0.279424 0.058372 0.757181 O\n0.271498 0.425324 0.390115 O\n0.771391 0.925267 0.890138 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Ba-Li-Mn-O-V",
"density": 3.941945352869961,
"density_atomic": 0.07622157223483753,
"volume": 367.3500713647367,
"volume_molar": 7.90083513555175,
"formula_full": "Ba2 Li4 Mn2 V4 O16",
"formula_reduced": "BaLi2MnV2O8",
"formula_anonymous": "ABC2D2E8",
"energy": -218.30379047,
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"updated_at": "2021-11-28T01:35:44.214000Z",
"spacegroup": 147
},
{
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"updated_at": "2021-11-28T01:35:40.831000Z",
"spacegroup": 1
}
]
}