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{
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"results": [
{
"id": "mp-1233094",
"created_at": "2022-09-04T14:41:01.567764Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O11\n1.0\n-4.113686 4.053930 -0.162704\n-4.128909 -4.067650 -0.071827\n-3.883140 -0.097785 7.956002\nSr Ca Mn Ga O\n4 1 2 2 11\ndirect\n0.067628 0.578981 0.836589 Sr\n0.630974 0.129969 0.729070 Sr\n0.432372 0.921019 0.163411 Sr\n0.869026 0.370031 0.270930 Sr\n0.250000 0.750000 0.500000 Ca\n0.250000 0.250000 0.500000 Mn\n0.750000 0.750000 0.500000 Mn\n0.509759 0.486478 0.999365 Ga\n0.990241 0.013522 0.000635 Ga\n0.164811 0.044181 0.771366 O\n0.539293 0.669935 0.768269 O\n0.335189 0.455819 0.228634 O\n0.960707 0.830065 0.231731 O\n0.546338 0.015102 0.431090 O\n0.953662 0.484898 0.568910 O\n0.991360 0.032458 0.498724 O\n0.508640 0.467542 0.501276 O\n0.750000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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"elements": [
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"volume": 269.96192323882497,
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"formula_full": "Sr4 Ca1 Mn2 Ga2 O11",
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},
{
"id": "mp-1221452",
"created_at": "2022-09-04T14:41:08.681043Z",
"structure_string": "Na1 Fe6 H12 S4 O29\n1.0\n7.405393 0.000000 0.000000\n0.000000 7.011046 0.000000\n0.000000 0.647478 10.239820\nNa Fe H S O\n1 6 12 4 29\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.250654 0.756052 0.245663 Fe\n0.749346 0.243948 0.754337 Fe\n0.250654 0.243948 0.754337 Fe\n0.749346 0.756052 0.245663 Fe\n0.000000 0.011997 0.695787 H\n0.500000 0.526257 0.184689 H\n0.781372 0.810475 0.493172 H\n0.293383 0.311428 0.991736 H\n0.218628 0.810475 0.493172 H\n0.706617 0.311428 0.991736 H\n0.000000 0.988003 0.304213 H\n0.500000 0.473743 0.815311 H\n0.218628 0.189525 0.506828 H\n0.706617 0.688572 0.008264 H\n0.781372 0.189525 0.506828 H\n0.293383 0.688572 0.008264 H\n0.000000 0.612700 0.691105 S\n0.500000 0.129476 0.189461 S\n0.000000 0.387300 0.308895 S\n0.500000 0.870524 0.810539 S\n0.000000 0.130331 0.742731 O\n0.500000 0.650074 0.225843 O\n0.682875 0.836494 0.429676 O\n0.186618 0.321163 0.933947 O\n0.317125 0.836494 0.429676 O\n0.813382 0.321163 0.933947 O\n0.000000 0.869669 0.257269 O\n0.500000 0.349926 0.774157 O\n0.317125 0.163506 0.570324 O\n0.813382 0.678837 0.066053 O\n0.682875 0.163506 0.570324 O\n0.186618 0.678837 0.066053 O\n0.000000 0.784900 0.601011 O\n0.500000 0.302726 0.098797 O\n0.000000 0.215100 0.398989 O\n0.500000 0.697274 0.901203 O\n0.000000 0.670845 0.828969 O\n0.500000 0.183749 0.326220 O\n0.834990 0.497257 0.667890 O\n0.334771 0.014385 0.162703 O\n0.165010 0.497257 0.667890 O\n0.665229 0.014385 0.162703 O\n0.000000 0.329155 0.171031 O\n0.500000 0.816251 0.673780 O\n0.165010 0.502743 0.332110 O\n0.665229 0.985615 0.837297 O\n0.834990 0.502743 0.332110 O\n0.334771 0.985615 0.837297 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Fe",
"H",
"S",
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],
"chemical_system": "Fe-H-Na-O-S",
"density": 3.005940644473463,
"density_atomic": 0.0978092870701824,
"volume": 531.646856424664,
"volume_molar": 6.157023469232379,
"formula_full": "Na1 Fe6 H12 S4 O29",
"formula_reduced": "NaFe6H12S4O29",
"formula_anonymous": "AB4C6D12E29",
"energy": -332.96251213,
"energy_per_atom": -6.403125233269231,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -299.50351213,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.478000Z",
"spacegroup": 10
},
{
"id": "mp-1523297",
"created_at": "2022-09-04T14:41:02.385194Z",
"structure_string": "K1 La1 Mg1 W1 O6\n1.0\n-0.000000 -3.996435 -3.996435\n3.996435 0.000000 -3.996435\n3.996435 -3.996435 0.000000\nK La Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.742869 0.257131 0.257131 O\n0.257131 0.742869 0.742869 O\n0.742869 0.257131 0.742869 O\n0.257131 0.742869 0.257131 O\n0.742869 0.742869 0.257131 O\n0.257131 0.257131 0.742869 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "K-La-Mg-O-W",
"density": 6.271604469264034,
"density_atomic": 0.0783342596131474,
"volume": 127.65806493078323,
"volume_molar": 7.687748361623962,
"formula_full": "K1 La1 Mg1 W1 O6",
"formula_reduced": "KLaMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.55152609,
"energy_per_atom": -7.855152608999999,
"energy_above_hull": null,
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"energy_uncorrected": -69.99152609,
"band_gap": 2.7814999999999994,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.336000Z",
"spacegroup": 216
},
{
"id": "mp-769506",
"created_at": "2022-09-04T14:41:01.591523Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.342848 0.000000 0.000000\n-1.809866 8.157970 0.000000\n-3.213184 -3.998716 8.992448\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.460692 0.705879 0.927641 Na\n0.945769 0.199801 0.913230 Na\n0.727584 0.747599 0.731877 Na\n0.999510 0.481763 0.732751 Na\n0.000490 0.518237 0.267249 Na\n0.272416 0.252401 0.268123 Na\n0.539308 0.294121 0.072359 Na\n0.054231 0.800199 0.086770 Na\n0.549421 0.299517 0.656917 Fe\n0.071137 0.821610 0.653800 Fe\n0.928863 0.178390 0.346200 Fe\n0.450579 0.700483 0.343083 Fe\n0.308258 0.557031 0.573723 P\n0.809057 0.060714 0.577994 P\n0.691742 0.442969 0.426277 P\n0.190943 0.939286 0.422006 P\n0.736205 0.481817 0.935985 C\n0.220972 0.975275 0.934591 C\n0.779028 0.024725 0.065409 C\n0.263795 0.518183 0.064015 C\n0.702300 0.937409 0.925581 O\n0.176059 0.441226 0.923462 O\n0.589691 0.340372 0.873562 O\n0.078094 0.827491 0.870253 O\n0.785567 0.537444 0.844238 O\n0.276503 0.024498 0.843196 O\n0.915331 0.978292 0.675692 O\n0.225748 0.663527 0.671273 O\n0.430737 0.490748 0.676089 O\n0.742371 0.183364 0.679497 O\n0.843215 0.598316 0.570274 O\n0.342375 0.086134 0.566325 O\n0.936262 0.183606 0.536936 O\n0.426789 0.678036 0.526166 O\n0.063738 0.816394 0.463064 O\n0.573211 0.321964 0.473834 O\n0.657625 0.913866 0.433675 O\n0.156785 0.401684 0.429726 O\n0.257629 0.816636 0.320503 O\n0.569263 0.509252 0.323911 O\n0.774252 0.336473 0.328727 O\n0.084669 0.021708 0.324308 O\n0.723497 0.975502 0.156804 O\n0.214433 0.462556 0.155762 O\n0.921906 0.172509 0.129747 O\n0.410309 0.659628 0.126438 O\n0.823941 0.558774 0.076538 O\n0.297700 0.062591 0.074419 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.787005697245858,
"density_atomic": 0.07842722835525145,
"volume": 612.0323388527084,
"volume_molar": 7.67863519633964,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.11880983,
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"updated_at": "2021-11-28T01:35:09.359000Z",
"spacegroup": 2
},
{
"id": "mp-698711",
"created_at": "2022-09-04T14:41:03.296597Z",
"structure_string": "Sr9 Nd1 Fe5 Mo5 O30\n1.0\n5.637495 0.000000 0.000000\n2.813397 9.385222 0.000000\n2.806031 2.638741 12.150629\nSr Nd Fe Mo O\n9 1 5 5 30\ndirect\n0.396664 0.062424 0.145925 Sr\n0.601075 0.447421 0.349819 Sr\n0.800713 0.849491 0.552527 Sr\n0.994263 0.256016 0.753262 Sr\n0.211119 0.633022 0.948602 Sr\n0.798531 0.349345 0.046730 Sr\n0.003171 0.748775 0.248886 Sr\n0.199352 0.152229 0.451611 Sr\n0.597906 0.959149 0.843942 Sr\n0.408273 0.529361 0.666258 Nd\n0.201900 0.401425 0.197602 Fe\n0.398101 0.797615 0.400768 Fe\n0.601255 0.199161 0.602160 Fe\n0.800782 0.598022 0.799817 Fe\n0.398778 0.301469 0.900944 Fe\n0.002201 0.999961 0.997774 Mo\n0.602312 0.697045 0.100670 Mo\n0.797704 0.100432 0.303654 Mo\n0.999588 0.502167 0.499016 Mo\n0.200257 0.898177 0.696986 Mo\n0.294046 0.349758 0.051056 O\n0.503719 0.748429 0.246793 O\n0.695094 0.154804 0.451292 O\n0.898334 0.551983 0.648594 O\n0.110461 0.942075 0.843504 O\n0.354638 0.574267 0.143328 O\n0.566984 0.971999 0.345851 O\n0.736218 0.384509 0.544590 O\n0.946306 0.775591 0.740836 O\n0.158208 0.169168 0.939918 O\n0.334262 0.874159 0.042790 O\n0.525908 0.269797 0.245698 O\n0.745882 0.672222 0.439827 O\n0.133043 0.475109 0.835376 O\n0.934238 0.075765 0.641731 O\n0.899527 0.050702 0.152626 O\n0.094737 0.452684 0.349244 O\n0.304237 0.850913 0.553004 O\n0.493685 0.263938 0.743626 O\n0.694690 0.652452 0.954688 O\n0.865323 0.526171 0.158619 O\n0.072901 0.924605 0.361504 O\n0.253372 0.336201 0.557187 O\n0.464723 0.715811 0.750758 O\n0.674460 0.124817 0.953887 O\n0.851287 0.824241 0.057937 O\n0.032672 0.223441 0.262439 O\n0.261564 0.622854 0.465839 O\n0.447477 0.026524 0.656277 O\n0.638059 0.432307 0.854229 O\n",
"nsites": 50,
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"elements": [
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"density": 5.609514150574463,
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"volume": 642.8793563518939,
"volume_molar": 7.74301995129861,
"formula_full": "Sr9 Nd1 Fe5 Mo5 O30",
"formula_reduced": "Sr9NdFe5(MoO6)5",
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"energy": -392.70379277,
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"updated_at": "2021-11-28T01:35:14.607000Z",
"spacegroup": 1
},
{
"id": "mp-1048636",
"created_at": "2022-09-04T14:41:03.434844Z",
"structure_string": "Sr3 Mg1 Cr2 S2 O5\n1.0\n-1.983084 1.983084 13.533099\n1.983084 -1.983084 13.533099\n1.983084 1.983084 -13.533099\nSr Mg Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.637280 0.637280 0.000000 Sr\n0.362720 0.362720 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.070718 0.070718 0.000000 Cr\n0.929282 0.929282 0.000000 Cr\n0.192969 0.192969 0.000000 S\n0.807031 0.807031 0.000000 S\n0.079147 0.579147 0.500000 O\n0.579836 0.079836 0.500000 O\n0.920164 0.420164 0.500000 O\n0.420853 0.920853 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.175361194994114,
"density_atomic": 0.06106661975717114,
"volume": 212.8822595993352,
"volume_molar": 9.861591789338906,
"formula_full": "Sr3 Mg1 Cr2 S2 O5",
"formula_reduced": "Sr3MgCr2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy": -90.95871481,
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"updated_at": "2021-11-28T01:35:09.901000Z",
"spacegroup": 119
},
{
"id": "mp-22515",
"created_at": "2022-09-04T14:41:03.558483Z",
"structure_string": "Rb2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.470190 5.470190\n5.470190 0.000000 5.470190\n5.470190 5.470190 0.000000\nRb Cu Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.797835 0.797835 0.202165 N\n0.202165 0.202165 0.797835 N\n0.797835 0.202165 0.202165 N\n0.202165 0.797835 0.797835 N\n0.202165 0.797835 0.202165 N\n0.797835 0.202165 0.797835 N\n0.648738 0.351262 0.844068 O\n0.155932 0.844068 0.351262 O\n0.351262 0.648738 0.155932 O\n0.648738 0.155932 0.351262 O\n0.155932 0.648738 0.844068 O\n0.844068 0.351262 0.155932 O\n0.155932 0.351262 0.648738 O\n0.648738 0.844068 0.155932 O\n0.844068 0.648738 0.351262 O\n0.351262 0.155932 0.844068 O\n0.351262 0.844068 0.648738 O\n0.844068 0.155932 0.648738 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 327.36875701081567,
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"formula_full": "Rb2 Cu1 Pb1 N6 O12",
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"spacegroup": 202
},
{
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"id": "mp-1044109",
"created_at": "2022-09-04T14:41:02.191145Z",
"structure_string": "Al4 Si2 Sn13 Sb2 O28\n1.0\n14.400164 2.750576 0.000000\n-14.400164 2.750576 0.000000\n0.000000 2.005135 9.891757\nAl Si Sn Sb O\n4 2 13 2 28\ndirect\n0.014475 0.449097 0.715668 Al\n0.550903 0.985525 0.284332 Al\n0.985525 0.550903 0.284332 Al\n0.449097 0.014475 0.715668 Al\n0.255809 0.255809 0.284052 Si\n0.744191 0.744191 0.715948 Si\n0.910162 0.588980 0.624377 Sn\n0.668539 0.810050 0.338817 Sn\n0.411020 0.089838 0.375623 Sn\n0.089838 0.411020 0.375623 Sn\n0.331461 0.189950 0.661183 Sn\n0.296309 0.703691 0.000000 Sn\n0.189950 0.331461 0.661183 Sn\n0.000000 0.000000 0.000000 Sn\n0.426281 0.573719 0.000000 Sn\n0.810050 0.668539 0.338817 Sn\n0.588980 0.910162 0.624377 Sn\n0.573719 0.426281 0.000000 Sn\n0.703691 0.296309 0.000000 Sn\n0.860681 0.139319 0.000000 Sb\n0.139319 0.860681 0.000000 Sb\n0.686186 0.044256 0.401481 O\n0.208345 0.669430 0.307184 O\n0.939169 0.939169 0.314000 O\n0.335409 0.335409 0.118067 O\n0.791655 0.330570 0.692816 O\n0.313814 0.955744 0.598519 O\n0.997213 0.621893 0.126408 O\n0.002787 0.378107 0.873592 O\n0.664591 0.664591 0.881933 O\n0.076353 0.245328 0.880507 O\n0.322288 0.416289 0.340964 O\n0.955744 0.313814 0.598519 O\n0.378107 0.002787 0.873592 O\n0.754672 0.923647 0.119493 O\n0.583711 0.677712 0.659036 O\n0.060831 0.060831 0.686000 O\n0.245328 0.076353 0.880507 O\n0.923647 0.754672 0.119493 O\n0.621893 0.997213 0.126408 O\n0.128568 0.419812 0.101819 O\n0.871432 0.580188 0.898181 O\n0.416289 0.322288 0.340964 O\n0.419812 0.128568 0.101819 O\n0.669430 0.208345 0.307184 O\n0.677712 0.583711 0.659036 O\n0.580188 0.871432 0.898181 O\n0.044256 0.686186 0.401481 O\n0.330570 0.791655 0.692816 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Al",
"Si",
"Sn",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb-Si-Sn",
"density": 5.083397968739443,
"density_atomic": 0.0625318903857657,
"volume": 783.6001710121656,
"volume_molar": 9.63051128448027,
"formula_full": "Al4 Si2 Sn13 Sb2 O28",
"formula_reduced": "Al4Si2Sn13(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -328.33430298,
"energy_per_atom": -6.7007000608163265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.09830298,
"band_gap": 1.1445999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.772000Z",
"spacegroup": 12
}
]
}