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{
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"results": [
{
"id": "mp-12637",
"created_at": "2022-09-04T14:42:28.707362Z",
"structure_string": "Ba2 Nd1 Nb1 O6\n1.0\n0.000000 4.359542 4.359542\n4.359542 0.000000 4.359542\n4.359542 4.359542 0.000000\nBa Nd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767766 0.767766 0.232234 O\n0.767766 0.232234 0.767766 O\n0.232234 0.767766 0.232234 O\n0.767766 0.232234 0.232234 O\n0.232234 0.232234 0.767766 O\n0.232234 0.767766 0.767766 O\n",
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"volume": 165.71147910643413,
"volume_molar": 9.979378527267453,
"formula_full": "Ba2 Nd1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-28297",
"created_at": "2022-09-04T14:45:28.349277Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.927289 0.000000 0.000000\n0.000000 7.256481 0.000000\n0.000000 0.000000 22.787283\nNd S Br\n12 8 20\ndirect\n0.054980 0.380202 0.396254 Nd\n0.554980 0.119798 0.603746 Nd\n0.445020 0.880202 0.103746 Nd\n0.945020 0.619798 0.896254 Nd\n0.945020 0.619798 0.603746 Nd\n0.445020 0.880202 0.396254 Nd\n0.554980 0.119798 0.896254 Nd\n0.054980 0.380202 0.103746 Nd\n0.943220 0.047153 0.750000 Nd\n0.443220 0.452847 0.250000 Nd\n0.556780 0.547153 0.750000 Nd\n0.056780 0.952847 0.250000 Nd\n0.698233 0.833831 0.825506 S\n0.198233 0.666169 0.325506 S\n0.698233 0.833831 0.674494 S\n0.301767 0.166169 0.174494 S\n0.801767 0.333831 0.825506 S\n0.801767 0.333831 0.674494 S\n0.301767 0.166169 0.325506 S\n0.198233 0.666169 0.174494 S\n0.635380 0.829559 0.250000 Br\n0.135380 0.670441 0.750000 Br\n0.864620 0.329559 0.250000 Br\n0.364620 0.170441 0.750000 Br\n0.348619 0.478855 0.619895 Br\n0.348619 0.478855 0.880105 Br\n0.848619 0.021145 0.380105 Br\n0.151381 0.978855 0.880105 Br\n0.651381 0.521145 0.119895 Br\n0.651381 0.521145 0.380105 Br\n0.151381 0.978855 0.619895 Br\n0.848619 0.021145 0.119895 Br\n0.166566 0.678059 0.021122 Br\n0.666566 0.821941 0.978878 Br\n0.333434 0.178059 0.478878 Br\n0.833434 0.321941 0.521122 Br\n0.833434 0.321941 0.978878 Br\n0.333434 0.178059 0.021122 Br\n0.666566 0.821941 0.521122 Br\n0.166566 0.678059 0.478878 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Br"
],
"chemical_system": "Br-Nd-S",
"density": 5.19777401939222,
"density_atomic": 0.034920308881839904,
"volume": 1145.4652401657809,
"volume_molar": 17.245382279913844,
"formula_full": "Nd12 S8 Br20",
"formula_reduced": "Nd3S2Br5",
"formula_anonymous": "A2B3C5",
"energy": -215.79445014,
"energy_per_atom": -5.3948612535,
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"updated_at": "2021-11-28T01:36:54.744000Z",
"spacegroup": 62
},
{
"id": "mp-554704",
"created_at": "2022-09-04T14:41:50.139455Z",
"structure_string": "Ti4 P4 H4 O20\n1.0\n7.163770 0.000000 0.000000\n0.000000 7.485010 0.000000\n0.000000 3.380392 6.679235\nTi P H O\n4 4 4 20\ndirect\n0.726284 0.281814 0.972728 Ti\n0.224395 0.280689 0.470287 Ti\n0.724395 0.719311 0.529713 Ti\n0.226284 0.718186 0.027272 Ti\n0.362632 0.998656 0.249822 P\n0.862632 0.001344 0.750178 P\n0.111844 0.500737 0.749138 P\n0.611844 0.499263 0.250862 P\n0.472576 0.955338 0.705040 H\n0.972576 0.044662 0.294960 H\n0.925604 0.926549 0.176943 H\n0.425604 0.073451 0.823057 H\n0.364313 0.004122 0.753856 O\n0.235831 0.901993 0.150751 O\n0.650312 0.500903 0.751435 O\n0.986226 0.841528 0.914531 O\n0.987408 0.158965 0.586318 O\n0.230117 0.093109 0.347420 O\n0.988430 0.338175 0.911496 O\n0.735831 0.098007 0.849249 O\n0.150312 0.499097 0.248565 O\n0.488430 0.661825 0.088504 O\n0.864313 0.995878 0.246144 O\n0.736880 0.597290 0.349576 O\n0.486226 0.158472 0.085469 O\n0.238039 0.599136 0.846573 O\n0.986808 0.663815 0.589148 O\n0.486808 0.336185 0.410852 O\n0.730117 0.906891 0.652580 O\n0.236880 0.402710 0.650424 O\n0.738039 0.400864 0.153427 O\n0.487408 0.841035 0.413682 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ti",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Ti",
"density": 2.964485356406115,
"density_atomic": 0.08934890525066905,
"volume": 358.14652580491895,
"volume_molar": 6.740027472194358,
"formula_full": "Ti4 P4 H4 O20",
"formula_reduced": "TiPHO5",
"formula_anonymous": "ABCD5",
"energy": -254.18279781,
"energy_per_atom": -7.9432124315625,
"energy_above_hull": null,
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"energy_uncorrected": -240.44279781,
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"updated_at": "2021-11-28T01:35:32.802000Z",
"spacegroup": 4
},
{
"id": "mp-1110918",
"created_at": "2022-09-04T14:44:14.222305Z",
"structure_string": "K2 Ce1 Ag1 Cl6\n1.0\n0.000000 5.464630 5.464630\n5.464630 0.000000 5.464630\n5.464630 5.464630 0.000000\nK Ce Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.750296 0.249704 0.249704 Cl\n0.249704 0.249704 0.750296 Cl\n0.249704 0.750296 0.750296 Cl\n0.249704 0.750296 0.249704 Cl\n0.750296 0.249704 0.750296 Cl\n0.750296 0.750296 0.249704 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ce",
"Ag",
"Cl"
],
"chemical_system": "Ag-Ce-Cl-K",
"density": 2.7418521491534147,
"density_atomic": 0.030639926440764964,
"volume": 326.37154071934964,
"volume_molar": 19.654553582699954,
"formula_full": "K2 Ce1 Ag1 Cl6",
"formula_reduced": "K2CeAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.10832594,
"energy_per_atom": -4.310832594,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30.248000Z",
"spacegroup": 225
},
{
"id": "mp-1229276",
"created_at": "2022-09-04T14:41:15.608311Z",
"structure_string": "Ba2 Ca4 Er20 O36\n1.0\n-0.000783 0.000165 -3.359157\n-17.704407 0.001051 -0.004135\n-8.853097 15.316334 -0.002829\nBa Ca Er O\n2 4 20 36\ndirect\n0.299483 0.335951 0.333530 Ba\n0.250929 0.997306 0.003200 Ba\n0.751322 0.670301 0.344180 Ca\n0.253895 0.331602 0.664106 Ca\n0.252410 0.002598 0.330176 Ca\n0.254105 0.665397 0.006433 Ca\n0.250895 0.432395 0.779296 Er\n0.251013 0.785686 0.432938 Er\n0.251034 0.779938 0.786839 Er\n0.758973 0.567537 0.222608 Er\n0.759895 0.212253 0.566056 Er\n0.758470 0.222923 0.211714 Er\n0.253947 0.767873 0.121362 Er\n0.253600 0.111246 0.769285 Er\n0.253481 0.119134 0.112315 Er\n0.751951 0.227198 0.882358 Er\n0.751854 0.887434 0.230758 Er\n0.752320 0.880827 0.890639 Er\n0.252942 0.103499 0.444586 Er\n0.252067 0.452507 0.102526 Er\n0.254723 0.446547 0.452125 Er\n0.751519 0.896800 0.548534 Er\n0.751803 0.554344 0.895331 Er\n0.752125 0.551469 0.550896 Er\n0.750345 0.985261 0.670241 Er\n0.750303 0.344513 0.984833 Er\n0.251303 0.439150 0.981323 O\n0.252450 0.572879 0.446506 O\n0.251475 0.983270 0.579150 O\n0.753109 0.551920 0.023674 O\n0.754976 0.418816 0.552915 O\n0.753591 0.026513 0.423297 O\n0.251936 0.977670 0.165884 O\n0.252265 0.855826 0.975839 O\n0.252216 0.165207 0.858485 O\n0.753123 0.023106 0.848764 O\n0.753069 0.127752 0.024336 O\n0.753064 0.852522 0.122435 O\n0.251534 0.639414 0.836327 O\n0.251883 0.517999 0.640401 O\n0.251604 0.840793 0.521069 O\n0.754427 0.362609 0.181530 O\n0.758446 0.452537 0.361489 O\n0.754974 0.182327 0.456202 O\n0.259376 0.299555 0.509152 O\n0.257984 0.191872 0.300372 O\n0.258829 0.509853 0.188000 O\n0.751222 0.695919 0.472817 O\n0.751034 0.841877 0.694249 O\n0.750719 0.463237 0.841620 O\n0.255969 0.099406 0.644352 O\n0.255288 0.257713 0.099939 O\n0.257163 0.641380 0.250298 O\n0.751357 0.893459 0.354649 O\n0.751294 0.754749 0.888700 O\n0.751445 0.353554 0.756633 O\n0.251632 0.786053 0.300649 O\n0.251205 0.917835 0.778254 O\n0.251248 0.302341 0.919252 O\n0.754330 0.211169 0.694098 O\n0.753977 0.096263 0.211944 O\n0.755083 0.694321 0.091829 O\n",
"nsites": 62,
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"elements": [
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"Er",
"O"
],
"chemical_system": "Ba-Ca-Er-O",
"density": 7.941413001536951,
"density_atomic": 0.06806754716634708,
"volume": 910.8599116768687,
"volume_molar": 8.847300968966566,
"formula_full": "Ba2 Ca4 Er20 O36",
"formula_reduced": "BaCa2Er10O18",
"formula_anonymous": "AB2C10D18",
"energy": -517.72389083,
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"updated_at": "2021-11-28T01:35:14.689000Z",
"spacegroup": 1
},
{
"id": "mp-754500",
"created_at": "2022-09-04T14:45:00.676536Z",
"structure_string": "Li1 Sn2 P4 H3 O16\n1.0\n4.977068 0.000000 0.000000\n-1.668772 7.448312 0.000000\n-0.226909 -0.167612 8.155078\nLi Sn P H O\n1 2 4 3 16\ndirect\n0.873734 0.333885 0.343761 Li\n0.001629 0.499956 0.996864 Sn\n0.494891 0.994995 0.499705 Sn\n0.119901 0.246925 0.664725 P\n0.376167 0.233547 0.153105 P\n0.617482 0.757229 0.840883 P\n0.882970 0.753842 0.327371 P\n0.441798 0.482302 0.641991 H\n0.561053 0.554413 0.436053 H\n0.953597 0.973759 0.983248 H\n0.114085 0.846573 0.444516 O\n0.023201 0.298145 0.829794 O\n0.185444 0.375715 0.183063 O\n0.276006 0.426360 0.576762 O\n0.358725 0.665249 0.929598 O\n0.544359 0.800867 0.661589 O\n0.227354 0.069138 0.062294 O\n0.320877 0.121177 0.682636 O\n0.654250 0.860583 0.315977 O\n0.756320 0.931785 0.932549 O\n0.477783 0.195383 0.332512 O\n0.641943 0.340918 0.075648 O\n0.754167 0.564189 0.409101 O\n0.802047 0.617113 0.819903 O\n0.980400 0.705720 0.161207 O\n0.880065 0.174981 0.540586 O\n",
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"formula_full": "Li1 Sn2 P4 H3 O16",
"formula_reduced": "LiSn2P4H3O16",
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"energy": -180.07375136,
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"updated_at": "2021-11-28T01:36:50.421000Z",
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},
{
"id": "mp-560884",
"created_at": "2022-09-04T14:48:07.381358Z",
"structure_string": "Ta4 S4 Cl28 O4\n1.0\n7.694843 0.000000 0.000000\n0.000000 9.623648 0.000000\n0.000000 0.000000 17.020024\nTa S Cl O\n4 4 28 4\ndirect\n0.499844 0.750000 0.364939 Ta\n0.500156 0.250000 0.635061 Ta\n0.000156 0.750000 0.864939 Ta\n0.999844 0.250000 0.135061 Ta\n0.666247 0.250000 0.838973 S\n0.333753 0.750000 0.161027 S\n0.833753 0.250000 0.338973 S\n0.166247 0.750000 0.661027 S\n0.516628 0.413894 0.878254 Cl\n0.483372 0.586106 0.121746 Cl\n0.478847 0.991630 0.350806 Cl\n0.241843 0.250000 0.216975 Cl\n0.516628 0.086106 0.878254 Cl\n0.717171 0.250000 0.082370 Cl\n0.978847 0.491630 0.149194 Cl\n0.021153 0.508370 0.850806 Cl\n0.483372 0.913894 0.121746 Cl\n0.853334 0.750000 0.980250 Cl\n0.146666 0.250000 0.019750 Cl\n0.521153 0.008370 0.649194 Cl\n0.021153 0.991630 0.850806 Cl\n0.016628 0.586106 0.621746 Cl\n0.521153 0.491630 0.649194 Cl\n0.282829 0.750000 0.917630 Cl\n0.741843 0.750000 0.283025 Cl\n0.016628 0.913894 0.621746 Cl\n0.983372 0.413894 0.378254 Cl\n0.217171 0.750000 0.417630 Cl\n0.353334 0.250000 0.519750 Cl\n0.646666 0.750000 0.480250 Cl\n0.258157 0.250000 0.716975 Cl\n0.978847 0.008370 0.149194 Cl\n0.758157 0.750000 0.783025 Cl\n0.478847 0.508370 0.350806 Cl\n0.983372 0.086106 0.378254 Cl\n0.782829 0.250000 0.582370 Cl\n0.158171 0.750000 0.747644 O\n0.841830 0.250000 0.252356 O\n0.658170 0.250000 0.752356 O\n0.341829 0.750000 0.247644 O\n",
"nsites": 40,
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"elements": [
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"S",
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],
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"volume": 1260.374654071484,
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"formula_full": "Ta4 S4 Cl28 O4",
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"energy": -197.48525065,
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"spacegroup": 62
},
{
"id": "mp-2697",
"created_at": "2022-09-04T14:45:25.948725Z",
"structure_string": "Sr1 O2\n1.0\n-1.786652 1.786652 3.410290\n1.786652 -1.786652 3.410290\n1.786652 1.786652 -3.410290\nSr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.389346 0.389346 0.000000 O\n0.610654 0.610654 0.000000 O\n",
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"elements": [
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"density": 4.561601010629373,
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"volume": 43.54429290000671,
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"spacegroup": 139
},
{
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