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{
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"results": [
{
"id": "mp-1192951",
"created_at": "2022-09-04T14:40:29.508900Z",
"structure_string": "Re2 S4 N2 O18\n1.0\n7.717741 0.287626 -1.751001\n-2.922917 7.218153 -1.918330\n-0.208202 -0.266557 8.004114\nRe S N O\n2 4 2 18\ndirect\n0.830471 0.842691 0.553281 Re\n0.169529 0.157309 0.446719 Re\n0.781911 0.827140 0.126182 S\n0.218089 0.172860 0.873818 S\n0.809607 0.248686 0.540080 S\n0.190393 0.751314 0.459920 S\n0.780311 0.280595 0.030641 N\n0.219689 0.719405 0.969359 N\n0.979971 0.709770 0.460931 O\n0.020029 0.290230 0.539069 O\n0.947884 0.027130 0.228801 O\n0.052116 0.972870 0.771199 O\n0.713934 0.811457 0.297191 O\n0.286066 0.188543 0.702809 O\n0.785504 0.074844 0.608425 O\n0.214496 0.925156 0.391575 O\n0.854719 0.686455 0.067344 O\n0.145281 0.313545 0.932656 O\n0.638232 0.854581 0.002012 O\n0.361768 0.145419 0.997988 O\n0.818234 0.398105 0.688293 O\n0.181766 0.601895 0.311707 O\n0.680684 0.196434 0.359084 O\n0.319316 0.803566 0.640916 O\n0.674872 0.696161 0.607332 O\n0.325128 0.303839 0.392668 O\n",
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{
"id": "mp-1542856",
"created_at": "2022-09-04T14:40:29.518755Z",
"structure_string": "Zn2 Co2 F10\n1.0\n5.077574 0.094317 -1.793083\n-2.025342 4.775037 -0.620948\n-0.012772 0.079673 7.313794\nZn Co F\n2 2 10\ndirect\n0.259324 0.534116 0.734160 Zn\n0.738046 0.467833 0.268861 Zn\n0.998686 0.000974 0.001510 Co\n0.498687 0.000976 0.501510 Co\n0.369940 0.117399 0.243454 F\n0.627434 0.884553 0.759566 F\n0.590249 0.732988 0.381146 F\n0.862691 0.190285 0.146126 F\n0.785453 0.663246 0.057411 F\n0.147801 0.711863 0.469863 F\n0.211921 0.338700 0.945609 F\n0.849573 0.290091 0.533156 F\n0.134682 0.811663 0.856896 F\n0.407128 0.268968 0.621874 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-F-Zn",
"density": 4.065866787083908,
"density_atomic": 0.0781440131935591,
"volume": 179.15639890829064,
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"formula_full": "Zn2 Co2 F10",
"formula_reduced": "ZnCoF5",
"formula_anonymous": "ABC5",
"energy": -67.10812838,
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"spacegroup": 2
},
{
"id": "mp-972241",
"created_at": "2022-09-04T14:40:29.526456Z",
"structure_string": "Ti2 Re1 Tc1\n1.0\n0.000000 3.116847 3.116847\n3.116847 0.000000 3.116847\n3.116847 3.116847 0.000000\nTi Re Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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"density": 10.418106935373775,
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"volume": 60.55868666128595,
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"formula_full": "Ti2 Re1 Tc1",
"formula_reduced": "Ti2ReTc",
"formula_anonymous": "ABC2",
"energy": -40.37193357,
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"updated_at": "2021-11-28T01:34:46.521000Z",
"spacegroup": 225
},
{
"id": "mp-1226910",
"created_at": "2022-09-04T14:40:29.626437Z",
"structure_string": "Cs1 Nb2 Si8 O24\n1.0\n7.586336 0.000000 0.000000\n-0.154993 -9.138143 0.000000\n-3.122319 0.028606 -9.401370\nCs Nb Si O\n1 2 8 24\ndirect\n0.000000 0.500000 0.500000 Cs\n0.087234 0.245537 0.904039 Nb\n0.912766 0.754463 0.095961 Nb\n0.435045 0.247945 0.738796 Si\n0.564955 0.752055 0.261204 Si\n0.277106 0.004130 0.190039 Si\n0.736159 0.498257 0.807936 Si\n0.722894 0.995870 0.809961 Si\n0.263841 0.501743 0.192064 Si\n0.419586 0.254353 0.417699 Si\n0.580414 0.745647 0.582301 Si\n0.985855 0.273964 0.074991 O\n0.014145 0.726036 0.925009 O\n0.094038 0.903541 0.184736 O\n0.912762 0.399298 0.806230 O\n0.905962 0.096459 0.815264 O\n0.087238 0.600702 0.193770 O\n0.248131 0.253637 0.787256 O\n0.751869 0.746363 0.212744 O\n0.311092 0.398878 0.334092 O\n0.670737 0.895520 0.667163 O\n0.688908 0.601122 0.665908 O\n0.329263 0.104480 0.332837 O\n0.365590 0.249353 0.565790 O\n0.634410 0.750647 0.434210 O\n0.442501 0.605508 0.198644 O\n0.549297 0.101505 0.802376 O\n0.557499 0.394492 0.801356 O\n0.450703 0.898495 0.197624 O\n0.775646 0.594757 0.953967 O\n0.233372 0.101839 0.045409 O\n0.224354 0.405243 0.046033 O\n0.766628 0.898161 0.954591 O\n0.638495 0.277065 0.437619 O\n0.361505 0.722935 0.562381 O\n",
"nsites": 35,
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"elements": [
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],
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"density": 2.362812787662276,
"density_atomic": 0.053701556745805595,
"volume": 651.7501934938545,
"volume_molar": 11.21408973022065,
"formula_full": "Cs1 Nb2 Si8 O24",
"formula_reduced": "CsNb2(SiO3)8",
"formula_anonymous": "AB2C8D24",
"energy": -280.99103921999995,
"energy_per_atom": -8.028315406285714,
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"spacegroup": 2
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
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"elements": [
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"O",
"F"
],
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"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
"volume": 596.0525721746908,
"volume_molar": 8.75490851218548,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
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"energy": -282.10554344,
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{
"id": "mp-1226996",
"created_at": "2022-09-04T14:40:29.528998Z",
"structure_string": "Cd1 Bi12 Cl14 O12\n1.0\n2.757335 -26.340968 0.000000\n2.757335 26.340968 0.000000\n0.000000 0.000000 5.514359\nCd Bi Cl O\n1 12 14 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.774264 0.225736 0.000000 Bi\n0.274273 0.725727 0.500000 Bi\n0.725727 0.274273 0.500000 Bi\n0.225736 0.774264 0.000000 Bi\n0.920589 0.079411 0.000000 Bi\n0.420589 0.579411 0.500000 Bi\n0.579411 0.420589 0.500000 Bi\n0.079411 0.920589 0.000000 Bi\n0.627779 0.372221 0.000000 Bi\n0.128432 0.871568 0.500000 Bi\n0.871568 0.128432 0.500000 Bi\n0.372221 0.627779 0.000000 Bi\n0.699500 0.300500 0.000000 Cl\n0.199480 0.800520 0.500000 Cl\n0.800520 0.199480 0.500000 Cl\n0.300500 0.699500 0.000000 Cl\n0.555165 0.444835 0.000000 Cl\n0.052011 0.947989 0.500000 Cl\n0.947989 0.052011 0.500000 Cl\n0.444835 0.555165 0.000000 Cl\n0.845962 0.154038 0.000000 Cl\n0.345963 0.654037 0.500000 Cl\n0.654037 0.345963 0.500000 Cl\n0.154038 0.845962 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.648020 0.855677 0.748158 O\n0.144323 0.351980 0.251842 O\n0.144323 0.351980 0.748158 O\n0.648020 0.855677 0.251842 O\n0.855677 0.648020 0.748158 O\n0.351980 0.144323 0.251842 O\n0.351980 0.144323 0.748158 O\n0.855677 0.648020 0.251842 O\n0.500000 0.000000 0.749970 O\n0.000000 0.500000 0.250030 O\n0.000000 0.500000 0.749970 O\n0.500000 0.000000 0.250030 O\n",
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"volume": 801.0254164139019,
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"formula_full": "Cd1 Bi12 Cl14 O12",
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{
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.178703 0.000000 0.000000\n2.373803 5.569608 0.000000\n-0.088941 -2.305159 -8.864527\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.252601 0.672540 0.184363 Li\n0.749511 0.669193 0.683288 Li\n0.249472 0.329709 0.316320 Li\n0.746747 0.327287 0.814042 Li\n0.788567 0.768070 0.375290 Mn\n0.287952 0.766324 0.872390 Mn\n0.713332 0.234234 0.126652 Mn\n0.207338 0.234171 0.628673 Fe\n0.771364 0.737008 0.036533 B\n0.271932 0.739604 0.536909 B\n0.728271 0.262899 0.465406 B\n0.229963 0.260508 0.961833 B\n0.557669 0.825472 0.064949 O\n0.059825 0.829721 0.566680 O\n0.360047 0.703704 0.393294 O\n0.881996 0.676147 0.151824 O\n0.381911 0.675172 0.650602 O\n0.140378 0.298257 0.104536 O\n0.860600 0.701523 0.893319 O\n0.619997 0.323462 0.348970 O\n0.118325 0.318770 0.844889 O\n0.631259 0.294140 0.606252 O\n0.946802 0.178738 0.438791 O\n0.444142 0.173348 0.934194 O\n",
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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"spacegroup": 1
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{
"id": "mp-1184183",
"created_at": "2022-09-04T14:40:29.540870Z",
"structure_string": "Cu1 Ge3\n1.0\n-1.999043 1.999043 4.352268\n1.999043 -1.999043 4.352268\n1.999043 1.999043 -4.352268\nCu Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
"id": "mp-1235558",
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"structure_string": "Li1 Y3 P3 O12\n1.0\n0.004325 0.007492 -6.478086\n-3.516035 -6.089950 0.024235\n-3.386928 6.015410 -0.012117\nLi Y P O\n1 3 3 12\ndirect\n0.166667 0.301836 0.603672 Li\n0.403799 0.939620 0.529210 Y\n0.666667 0.501369 0.002739 Y\n0.929534 0.589589 0.529210 Y\n0.849932 0.036542 0.490514 P\n0.166666 0.507842 0.015684 P\n0.483401 0.453971 0.490514 P\n0.711802 0.857198 0.299905 O\n0.003038 0.467165 0.155032 O\n0.300072 0.617347 0.542824 O\n0.707627 0.151244 0.704271 O\n0.031285 0.562119 0.862404 O\n0.401634 0.225464 0.428867 O\n0.625706 0.553025 0.704271 O\n0.302048 0.300284 0.862404 O\n0.931700 0.203402 0.428867 O\n0.621531 0.442708 0.299905 O\n0.330295 0.687869 0.155032 O\n0.033262 0.925478 0.542824 O\n",
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{
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{
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}