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{
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"results": [
{
"id": "mp-29357",
"created_at": "2022-09-04T14:46:05.106376Z",
"structure_string": "Zr12 C2 Cl28\n1.0\n6.498448 -7.171398 0.000000\n6.498448 7.171398 0.000000\n0.000000 0.000000 11.693344\nZr C Cl\n12 2 28\ndirect\n0.644059 0.644059 0.105046 Zr\n0.855941 0.855941 0.605046 Zr\n0.144059 0.144059 0.394954 Zr\n0.355941 0.355941 0.894954 Zr\n0.453960 0.683559 0.883246 Zr\n0.046040 0.816441 0.383246 Zr\n0.183559 0.953960 0.616754 Zr\n0.316441 0.546040 0.116754 Zr\n0.546040 0.316441 0.116754 Zr\n0.953960 0.183559 0.616754 Zr\n0.816441 0.046040 0.383246 Zr\n0.683559 0.453960 0.883246 Zr\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.248571 0.751429 0.500000 Cl\n0.251429 0.748571 0.000000 Cl\n0.751429 0.248571 0.500000 Cl\n0.748571 0.251429 0.000000 Cl\n0.843162 0.843162 0.239667 Cl\n0.656838 0.656838 0.739667 Cl\n0.343162 0.343162 0.260333 Cl\n0.156838 0.156838 0.760333 Cl\n0.603307 0.103307 0.250000 Cl\n0.896693 0.396693 0.750000 Cl\n0.964623 0.209687 0.252682 Cl\n0.535377 0.290313 0.752682 Cl\n0.709687 0.464623 0.247318 Cl\n0.790313 0.035377 0.747318 Cl\n0.035377 0.790313 0.747318 Cl\n0.464623 0.709687 0.247318 Cl\n0.290313 0.535377 0.752682 Cl\n0.209687 0.964623 0.252682 Cl\n0.137956 0.384528 0.008877 Cl\n0.362044 0.115472 0.508877 Cl\n0.884528 0.637956 0.491123 Cl\n0.615472 0.862044 0.991123 Cl\n0.862044 0.615472 0.991123 Cl\n0.637956 0.884528 0.491123 Cl\n0.115472 0.362044 0.508877 Cl\n0.384528 0.137956 0.008877 Cl\n0.103307 0.603307 0.250000 Cl\n0.396693 0.896693 0.750000 Cl\n",
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"volume": 1089.8888150096586,
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"formula_full": "Zr12 C2 Cl28",
"formula_reduced": "Zr6CCl14",
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"updated_at": "2021-11-28T01:37:19.443000Z",
"spacegroup": 64
},
{
"id": "mp-28673",
"created_at": "2022-09-04T14:45:58.071071Z",
"structure_string": "P16 S4 O24\n1.0\n9.786817 0.000000 0.000000\n0.000000 8.482132 0.000000\n0.000000 0.020275 10.310639\nP S O\n16 4 24\ndirect\n0.489747 0.185090 0.120425 P\n0.989747 0.814910 0.379575 P\n0.510253 0.814910 0.879575 P\n0.010253 0.185090 0.620425 P\n0.300681 0.195647 0.345718 P\n0.800681 0.804353 0.154282 P\n0.699319 0.804353 0.654282 P\n0.199319 0.195647 0.845718 P\n0.601653 0.205658 0.388311 P\n0.101653 0.794342 0.111689 P\n0.398347 0.794342 0.611689 P\n0.898347 0.205658 0.888311 P\n0.458986 0.473401 0.271791 P\n0.958986 0.526599 0.228209 P\n0.541014 0.526599 0.728209 P\n0.041014 0.473401 0.771791 P\n0.453819 0.696671 0.260901 S\n0.953819 0.303329 0.239099 S\n0.546181 0.303329 0.739099 S\n0.046181 0.696671 0.760901 S\n0.442640 0.154763 0.427221 O\n0.942640 0.845237 0.072779 O\n0.557360 0.845237 0.572779 O\n0.057360 0.154763 0.927221 O\n0.604431 0.145617 0.234454 O\n0.104431 0.854383 0.265546 O\n0.395569 0.854383 0.765546 O\n0.895569 0.145617 0.734454 O\n0.345835 0.138013 0.197528 O\n0.845835 0.861987 0.302472 O\n0.654165 0.861987 0.802472 O\n0.154165 0.138013 0.697528 O\n0.321561 0.392412 0.327978 O\n0.821561 0.607588 0.172022 O\n0.678439 0.607588 0.672022 O\n0.178439 0.392412 0.827978 O\n0.482292 0.383157 0.135576 O\n0.982292 0.616843 0.364424 O\n0.517708 0.616843 0.864424 O\n0.017708 0.383157 0.635576 O\n0.922492 0.401092 0.863503 O\n0.422492 0.598908 0.636497 O\n0.077508 0.598908 0.136497 O\n0.577508 0.401092 0.363503 O\n",
"nsites": 44,
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"elements": [
"P",
"S",
"O"
],
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"formula_full": "P16 S4 O24",
"formula_reduced": "P4SO6",
"formula_anonymous": "AB4C6",
"energy": -304.84934101,
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"updated_at": "2021-11-28T01:37:10.834000Z",
"spacegroup": 14
},
{
"id": "mp-7564",
"created_at": "2022-09-04T14:46:07.237875Z",
"structure_string": "Nb6 Te8\n1.0\n5.419717 -9.387226 0.000000\n5.419717 9.387226 0.000000\n0.000000 0.000000 3.663095\nNb Te\n6 8\ndirect\n0.102652 0.614101 0.750000 Nb\n0.385899 0.488551 0.750000 Nb\n0.511449 0.897348 0.750000 Nb\n0.897348 0.385899 0.250000 Nb\n0.614101 0.511449 0.250000 Nb\n0.488551 0.102652 0.250000 Nb\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.273248 0.934755 0.750000 Te\n0.065245 0.338493 0.750000 Te\n0.661507 0.726752 0.750000 Te\n0.726752 0.065245 0.250000 Te\n0.934755 0.661507 0.250000 Te\n0.338493 0.273248 0.250000 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.031202556166284,
"density_atomic": 0.037560898679959244,
"volume": 372.7280361231014,
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"formula_full": "Nb6 Te8",
"formula_reduced": "Nb3Te4",
"formula_anonymous": "A3B4",
"energy": -95.59599746,
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"updated_at": "2021-11-28T01:37:21.511000Z",
"spacegroup": 176
},
{
"id": "mp-15201",
"created_at": "2022-09-04T14:46:05.177318Z",
"structure_string": "Pr8 Ti8 O28\n1.0\n5.560150 0.000000 0.000000\n0.000000 7.744196 0.000000\n0.000000 1.958561 13.153759\nPr Ti O\n8 8 28\ndirect\n0.635940 0.145922 0.428795 Pr\n0.135940 0.854078 0.571205 Pr\n0.705668 0.649753 0.381620 Pr\n0.205668 0.350247 0.618380 Pr\n0.238136 0.229851 0.088180 Pr\n0.738136 0.770149 0.911820 Pr\n0.249529 0.718610 0.121453 Pr\n0.749529 0.281390 0.878547 Pr\n0.196112 0.415936 0.325863 Ti\n0.696112 0.584064 0.674137 Ti\n0.204890 0.929756 0.320281 Ti\n0.704890 0.070244 0.679719 Ti\n0.735155 0.471872 0.123211 Ti\n0.235155 0.528128 0.876789 Ti\n0.733113 0.968308 0.120561 Ti\n0.233113 0.031692 0.879439 Ti\n0.297730 0.173759 0.306258 O\n0.797730 0.826241 0.693742 O\n0.143504 0.672192 0.306351 O\n0.643504 0.327808 0.693649 O\n0.405296 0.409651 0.440609 O\n0.905296 0.590349 0.559391 O\n0.421900 0.870199 0.427840 O\n0.921900 0.129801 0.572160 O\n0.915066 0.373659 0.388140 O\n0.415066 0.626341 0.611860 O\n0.938948 0.922545 0.405287 O\n0.438948 0.077455 0.594713 O\n0.055528 0.432190 0.181446 O\n0.555528 0.567810 0.818554 O\n0.052018 0.977677 0.183148 O\n0.552018 0.022323 0.816852 O\n0.183635 0.777502 0.889885 O\n0.683635 0.222498 0.110115 O\n0.326686 0.272997 0.907430 O\n0.826686 0.727003 0.092570 O\n0.980324 0.043839 0.979688 O\n0.480324 0.956161 0.020312 O\n0.980891 0.467051 0.977619 O\n0.480891 0.532949 0.022381 O\n0.040016 0.116131 0.772307 O\n0.540016 0.883869 0.227693 O\n0.044513 0.497067 0.769324 O\n0.544513 0.502933 0.230676 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 5.741020161765713,
"density_atomic": 0.07768549758808484,
"volume": 566.3862801433428,
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"formula_full": "Pr8 Ti8 O28",
"formula_reduced": "Pr2Ti2O7",
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"energy": -403.50594041,
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"updated_at": "2021-11-28T01:37:20.810000Z",
"spacegroup": 4
},
{
"id": "mp-504598",
"created_at": "2022-09-04T14:45:58.122609Z",
"structure_string": "Rb8 Pb4 O8\n1.0\n7.743604 0.000000 0.000000\n-3.840062 -7.018603 0.000000\n-3.589199 0.946185 -9.980453\nRb Pb O\n8 4 8\ndirect\n0.923921 0.933292 0.176449 Rb\n0.076079 0.066708 0.823551 Rb\n0.761368 0.268616 0.493267 Rb\n0.238632 0.731384 0.506733 Rb\n0.398008 0.431653 0.141564 Rb\n0.601992 0.568347 0.858436 Rb\n0.935668 0.451307 0.169528 Rb\n0.064332 0.548693 0.830472 Rb\n0.402141 0.940592 0.125429 Pb\n0.597859 0.059408 0.874571 Pb\n0.305707 0.296861 0.526389 Pb\n0.694293 0.703139 0.473611 Pb\n0.070711 0.787192 0.022301 O\n0.929289 0.212808 0.977699 O\n0.503547 0.807305 0.005072 O\n0.496453 0.192695 0.994928 O\n0.194526 0.402270 0.644855 O\n0.805474 0.597730 0.355145 O\n0.657858 0.484025 0.625552 O\n0.342142 0.515975 0.374448 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "O-Pb-Rb",
"density": 5.02216779811584,
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"volume": 542.4304572316819,
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"formula_full": "Rb8 Pb4 O8",
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"energy": -92.275903,
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"updated_at": "2021-11-28T01:37:12.587000Z",
"spacegroup": 2
},
{
"id": "mp-568673",
"created_at": "2022-09-04T14:45:58.124690Z",
"structure_string": "Y1 Si2 Ru2\n1.0\n-2.093822 2.093822 4.785763\n2.093822 -2.093822 4.785763\n2.093822 2.093822 -4.785763\nY Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.631976 0.631976 0.000000 Si\n0.368024 0.368024 0.000000 Si\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"elements": [
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],
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"formula_full": "Y1 Si2 Ru2",
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"spacegroup": 139
},
{
"id": "mp-1202749",
"created_at": "2022-09-04T14:46:04.353055Z",
"structure_string": "Ca8 Si6 O22\n1.0\n6.961682 0.000000 0.000000\n-0.017581 7.488661 0.000000\n-3.227671 -0.098502 10.077549\nCa Si O\n8 6 22\ndirect\n0.348604 0.632128 0.578193 Ca\n0.651396 0.367872 0.421807 Ca\n0.362921 0.118034 0.594280 Ca\n0.637079 0.881966 0.405720 Ca\n0.256292 0.872831 0.870188 Ca\n0.743708 0.127169 0.129812 Ca\n0.253548 0.376152 0.865487 Ca\n0.746452 0.623848 0.134513 Ca\n0.894632 0.120821 0.710424 Si\n0.105368 0.879179 0.289576 Si\n0.703179 0.833735 0.843605 Si\n0.296821 0.166265 0.156395 Si\n0.699073 0.415220 0.839336 Si\n0.300927 0.584780 0.160664 Si\n0.714190 0.116950 0.570725 O\n0.285810 0.883050 0.429275 O\n0.660927 0.633145 0.534901 O\n0.339073 0.366855 0.465099 O\n0.124147 0.124354 0.705305 O\n0.875853 0.875646 0.294695 O\n0.159310 0.623797 0.722895 O\n0.840690 0.376203 0.277105 O\n0.483508 0.871320 0.735668 O\n0.516492 0.128680 0.264332 O\n0.478903 0.377842 0.730489 O\n0.521097 0.622158 0.269511 O\n0.693320 0.876671 0.991376 O\n0.306680 0.123329 0.008624 O\n0.682372 0.371156 0.985108 O\n0.317628 0.628844 0.014892 O\n0.884586 0.945657 0.805094 O\n0.115414 0.054343 0.194906 O\n0.879553 0.301883 0.801322 O\n0.120447 0.698117 0.198678 O\n0.772702 0.623972 0.836882 O\n0.227298 0.376028 0.163118 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.658494389160975,
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"volume": 525.3796793559725,
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"formula_full": "Ca8 Si6 O22",
"formula_reduced": "Ca4Si3O11",
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"energy": -270.72702779,
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},
{
"id": "mp-616575",
"created_at": "2022-09-04T14:46:04.737584Z",
"structure_string": "Mn8 B8\n1.0\n6.770085 0.000000 0.000000\n0.000000 6.770085 0.000000\n0.000000 0.000000 3.960809\nMn B\n8 8\ndirect\n0.626281 0.873719 0.121255 Mn\n0.873719 0.626281 0.378745 Mn\n0.626281 0.126281 0.621255 Mn\n0.126281 0.626281 0.878745 Mn\n0.373719 0.126281 0.121255 Mn\n0.873719 0.373719 0.878745 Mn\n0.373719 0.873719 0.621255 Mn\n0.126281 0.373719 0.378745 Mn\n0.819492 0.319492 0.382697 B\n0.319492 0.819492 0.117303 B\n0.680508 0.180508 0.117303 B\n0.319492 0.180508 0.617303 B\n0.180508 0.319492 0.882697 B\n0.819492 0.680508 0.882697 B\n0.680508 0.819492 0.617303 B\n0.180508 0.680508 0.382697 B\n",
"nsites": 16,
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"density": 4.811233011819469,
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"formula_full": "Mn8 B8",
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},
{
"id": "mp-557144",
"created_at": "2022-09-04T14:45:58.143823Z",
"structure_string": "Rb4 Cr4 O14\n1.0\n7.617198 0.000000 0.000000\n-2.697545 7.335125 0.000000\n-0.123818 -2.835024 7.535432\nRb Cr O\n4 4 14\ndirect\n0.378836 0.992530 0.747633 Rb\n0.621164 0.007470 0.252367 Rb\n0.188305 0.416226 0.252675 Rb\n0.811695 0.583774 0.747325 Rb\n0.298916 0.477072 0.755464 Cr\n0.916131 0.120624 0.776567 Cr\n0.083869 0.879376 0.223433 Cr\n0.701084 0.522928 0.244536 Cr\n0.234960 0.848726 0.347621 O\n0.806148 0.438792 0.360539 O\n0.176797 0.916929 0.050818 O\n0.823203 0.083071 0.949182 O\n0.027680 0.063392 0.334012 O\n0.598879 0.657733 0.372786 O\n0.540760 0.340491 0.089951 O\n0.972320 0.936608 0.665988 O\n0.193852 0.561208 0.639461 O\n0.765040 0.151274 0.652379 O\n0.872566 0.662740 0.140902 O\n0.459240 0.659509 0.910049 O\n0.127434 0.337260 0.859098 O\n0.401121 0.342267 0.627214 O\n",
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