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{
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"results": [
{
"id": "mp-17114",
"created_at": "2022-09-04T14:41:11.483524Z",
"structure_string": "Nd4 Sn4 O14\n1.0\n0.000000 5.357755 5.357755\n5.357755 0.000000 5.357755\n5.357755 5.357755 0.000000\nNd Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.290807 0.290807 0.709193 O\n0.540807 0.540807 0.959193 O\n0.709193 0.290807 0.709193 O\n0.709193 0.290807 0.290807 O\n0.290807 0.709193 0.709193 O\n0.290807 0.709193 0.290807 O\n0.709193 0.709193 0.290807 O\n0.959193 0.540807 0.540807 O\n0.540807 0.959193 0.959193 O\n0.959193 0.959193 0.540807 O\n0.959193 0.540807 0.959193 O\n0.540807 0.959193 0.540807 O\n",
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"formula_full": "Nd4 Sn4 O14",
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"updated_at": "2021-11-28T01:35:14.429000Z",
"spacegroup": 227
},
{
"id": "mp-1191139",
"created_at": "2022-09-04T14:46:11.773033Z",
"structure_string": "Sm6 Sb2 O14\n1.0\n3.814753 -5.409350 0.000000\n3.814753 5.409350 0.000000\n0.000000 0.000000 7.687820\nSm Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.532385 0.999701 0.750000 Sm\n0.999701 0.532385 0.250000 Sm\n0.467615 0.000299 0.250000 Sm\n0.000299 0.467615 0.750000 Sm\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.682731 0.929946 0.471874 O\n0.929946 0.682731 0.528126 O\n0.682731 0.929946 0.028126 O\n0.929946 0.682731 0.971874 O\n0.317269 0.070054 0.528126 O\n0.070054 0.317269 0.471874 O\n0.317269 0.070054 0.971874 O\n0.070054 0.317269 0.028126 O\n0.935065 0.064935 0.750000 O\n0.064935 0.935065 0.250000 O\n0.370152 0.629848 0.750000 O\n0.629848 0.370152 0.250000 O\n0.635811 0.364189 0.750000 O\n0.364189 0.635811 0.250000 O\n",
"nsites": 22,
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"elements": [
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"Sb",
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],
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"density": 7.168377047682883,
"density_atomic": 0.06933906372666208,
"volume": 317.2814690248062,
"volume_molar": 8.685062122758923,
"formula_full": "Sm6 Sb2 O14",
"formula_reduced": "Sm3SbO7",
"formula_anonymous": "AB3C7",
"energy": -179.58665485,
"energy_per_atom": -8.16302976590909,
"energy_above_hull": null,
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"energy_uncorrected": -169.96865485,
"band_gap": 2.6738000000000004,
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"total_magnetization": 0.0003701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.481000Z",
"spacegroup": 63
},
{
"id": "mp-1196945",
"created_at": "2022-09-04T14:46:10.602607Z",
"structure_string": "Cd6 B8 Pb6 O24\n1.0\n5.073556 -8.787657 0.000000\n5.073556 8.787657 0.000000\n0.000000 0.000000 7.119828\nCd B Pb O\n6 8 6 24\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.607815 0.808853 0.750000 B\n0.201039 0.392185 0.750000 B\n0.191147 0.798961 0.750000 B\n0.392185 0.191147 0.250000 B\n0.798961 0.607815 0.250000 B\n0.808853 0.201039 0.250000 B\n0.666667 0.333333 0.750000 B\n0.333333 0.666667 0.250000 B\n0.847473 0.133164 0.750000 Pb\n0.285692 0.152527 0.750000 Pb\n0.866836 0.714308 0.750000 Pb\n0.152527 0.866836 0.250000 Pb\n0.714308 0.847473 0.250000 Pb\n0.133164 0.285692 0.250000 Pb\n0.650937 0.188430 0.750000 O\n0.537493 0.349063 0.750000 O\n0.811570 0.462507 0.750000 O\n0.349063 0.811570 0.250000 O\n0.462507 0.650937 0.250000 O\n0.188430 0.537493 0.250000 O\n0.345834 0.893510 0.750000 O\n0.547675 0.654166 0.750000 O\n0.106490 0.452325 0.750000 O\n0.654166 0.106490 0.250000 O\n0.452325 0.345834 0.250000 O\n0.893510 0.547675 0.250000 O\n0.648291 0.894024 0.916746 O\n0.245733 0.351709 0.916746 O\n0.105976 0.754267 0.916746 O\n0.351709 0.105976 0.416746 O\n0.754267 0.648291 0.416746 O\n0.894024 0.245733 0.416746 O\n0.351709 0.105976 0.083254 O\n0.754267 0.648291 0.083254 O\n0.894024 0.245733 0.083254 O\n0.648291 0.894024 0.583254 O\n0.245733 0.351709 0.583254 O\n0.105976 0.754267 0.583254 O\n",
"nsites": 44,
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"elements": [
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"B",
"Pb",
"O"
],
"chemical_system": "B-Cd-O-Pb",
"density": 6.246313166037541,
"density_atomic": 0.06930548757352467,
"volume": 634.8703622252331,
"volume_molar": 8.689269740164864,
"formula_full": "Cd6 B8 Pb6 O24",
"formula_reduced": "Cd3B4(PbO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -294.09196859,
"energy_per_atom": -6.683908377045455,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:20.440000Z",
"spacegroup": 176
},
{
"id": "mp-1520157",
"created_at": "2022-09-04T14:39:33.204000Z",
"structure_string": "K1 La1 Ti1 Sn1 O6\n1.0\n0.000000 -4.017816 -4.017816\n4.017816 0.000000 -4.017816\n4.017816 -4.017816 0.000000\nK La Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.743955 0.256045 0.256045 O\n0.256045 0.743955 0.743955 O\n0.743955 0.256045 0.743955 O\n0.256045 0.743955 0.256045 O\n0.743955 0.743955 0.256045 O\n0.256045 0.256045 0.743955 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ti",
"Sn",
"O"
],
"chemical_system": "K-La-O-Sn-Ti",
"density": 5.6398942259915215,
"density_atomic": 0.07709032429476431,
"volume": 129.71796514649196,
"volume_molar": 7.811798452129485,
"formula_full": "K1 La1 Ti1 Sn1 O6",
"formula_reduced": "KLaTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -76.81237395,
"energy_per_atom": -7.681237394999999,
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"band_gap": 2.6740000000000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.559000Z",
"spacegroup": 216
},
{
"id": "mp-558592",
"created_at": "2022-09-04T14:40:23.689782Z",
"structure_string": "Sb32 Br8 O44\n1.0\n10.795889 0.000000 0.000000\n3.416372 11.071513 0.000000\n3.282845 1.909604 13.760500\nSb Br O\n32 8 44\ndirect\n0.815491 0.329194 0.207865 Sb\n0.005426 0.618935 0.188147 Sb\n0.156302 0.420433 0.032369 Sb\n0.017330 0.612640 0.559322 Sb\n0.173838 0.913974 0.557287 Sb\n0.992781 0.898118 0.931548 Sb\n0.336092 0.142744 0.492906 Sb\n0.725961 0.622582 0.362200 Sb\n0.696983 0.138055 0.865337 Sb\n0.293001 0.625712 0.391764 Sb\n0.696811 0.870381 0.138822 Sb\n0.303189 0.129619 0.861178 Sb\n0.007219 0.101882 0.068452 Sb\n0.842038 0.851777 0.682703 Sb\n0.994574 0.381065 0.811853 Sb\n0.303017 0.861945 0.134663 Sb\n0.157962 0.148223 0.317297 Sb\n0.843698 0.579567 0.967631 Sb\n0.982670 0.387360 0.440678 Sb\n0.029105 0.848494 0.312595 Sb\n0.826162 0.086026 0.442713 Sb\n0.706999 0.374288 0.608236 Sb\n0.184509 0.670806 0.792135 Sb\n0.362633 0.647086 0.973538 Sb\n0.331660 0.397848 0.245943 Sb\n0.640033 0.111385 0.270735 Sb\n0.359967 0.888615 0.729265 Sb\n0.668340 0.602152 0.754057 Sb\n0.274039 0.377418 0.637800 Sb\n0.663908 0.857256 0.507094 Sb\n0.637367 0.352914 0.026462 Sb\n0.970895 0.151506 0.687405 Sb\n0.493616 0.635199 0.588187 Br\n0.455445 0.172446 0.092448 Br\n0.506384 0.364801 0.411813 Br\n0.544555 0.827554 0.907552 Br\n0.523063 0.102838 0.652832 Br\n0.486961 0.375737 0.830527 Br\n0.513039 0.624263 0.169473 Br\n0.476937 0.897162 0.347168 Br\n0.889889 0.027153 0.841708 O\n0.237711 0.013422 0.809325 O\n0.158507 0.145941 0.976787 O\n0.744585 0.731547 0.662928 O\n0.758000 0.232942 0.940995 O\n0.772057 0.205196 0.728744 O\n0.178757 0.450040 0.170262 O\n0.904999 0.274085 0.568953 O\n0.018225 0.735151 0.642916 O\n0.206913 0.830992 0.701087 O\n0.841493 0.854059 0.023213 O\n0.973252 0.526298 0.090409 O\n0.009073 0.993992 0.379719 O\n0.697847 0.258870 0.150745 O\n0.201602 0.282431 0.786919 O\n0.302153 0.741130 0.849255 O\n0.788716 0.425903 0.030884 O\n0.215368 0.538626 0.531336 O\n0.222554 0.530660 0.323625 O\n0.793087 0.169008 0.298913 O\n0.981775 0.264849 0.357084 O\n0.798398 0.717569 0.213081 O\n0.785466 0.729874 0.428401 O\n0.762289 0.986578 0.190675 O\n0.009475 0.761776 0.857380 O\n0.180119 0.094720 0.458173 O\n0.784632 0.461374 0.468664 O\n0.110111 0.972847 0.158292 O\n0.242000 0.767058 0.059005 O\n0.026748 0.473702 0.909591 O\n0.777446 0.469340 0.676375 O\n0.214534 0.270126 0.571599 O\n0.709245 0.999940 0.400784 O\n0.922333 0.530734 0.312713 O\n0.255415 0.268453 0.337072 O\n0.211284 0.574097 0.969116 O\n0.821243 0.549960 0.829738 O\n0.227943 0.794804 0.271256 O\n0.819881 0.905280 0.541827 O\n0.095001 0.725915 0.431047 O\n0.990927 0.006008 0.620281 O\n0.290755 0.000060 0.599216 O\n0.077667 0.469266 0.687287 O\n0.990525 0.238224 0.142620 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Br-O-Sb",
"density": 5.289826945296089,
"density_atomic": 0.05107162617196302,
"volume": 1644.7488810550894,
"volume_molar": 11.791558662578863,
"formula_full": "Sb32 Br8 O44",
"formula_reduced": "Sb8Br2O11",
"formula_anonymous": "A2B8C11",
"energy": -504.52113073,
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"updated_at": "2021-11-28T01:34:54.523000Z",
"spacegroup": 2
},
{
"id": "mp-26049",
"created_at": "2022-09-04T14:44:28.722261Z",
"structure_string": "Li3 Fe1 P8 O24\n1.0\n4.124672 8.858371 0.000000\n-4.124672 8.858371 0.000000\n0.000000 8.024859 6.015815\nLi Fe P O\n3 1 8 24\ndirect\n0.474234 0.982938 0.775218 Li\n0.017062 0.525766 0.224782 Li\n0.053957 0.946043 0.000000 Li\n0.951665 0.048335 0.500000 Fe\n0.757396 0.268792 0.209450 P\n0.293768 0.320008 0.455786 P\n0.262734 0.737403 0.281737 P\n0.679992 0.706232 0.544214 P\n0.712694 0.694701 0.047383 P\n0.731208 0.242604 0.790550 P\n0.305299 0.287306 0.952617 P\n0.262597 0.737266 0.718263 P\n0.848764 0.082342 0.909771 O\n0.286451 0.800867 0.080591 O\n0.821991 0.651753 0.128960 O\n0.867789 0.733013 0.322477 O\n0.470382 0.716578 0.234363 O\n0.227667 0.509546 0.473586 O\n0.087431 0.864474 0.400829 O\n0.490454 0.772333 0.526414 O\n0.630803 0.808140 0.639177 O\n0.812541 0.257547 0.579085 O\n0.135526 0.912569 0.599171 O\n0.266987 0.132211 0.677523 O\n0.698485 0.464034 0.723800 O\n0.283422 0.529618 0.765637 O\n0.191860 0.369197 0.360823 O\n0.734636 0.875898 0.819113 O\n0.199133 0.713549 0.919409 O\n0.348246 0.178009 0.871040 O\n0.498310 0.223664 0.961287 O\n0.917658 0.151236 0.090229 O\n0.776336 0.501690 0.038713 O\n0.535966 0.301515 0.276200 O\n0.124102 0.265364 0.180887 O\n0.742453 0.187459 0.420915 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.6760035548740717,
"density_atomic": 0.08189073124903928,
"volume": 439.6101909325952,
"volume_molar": 7.353873470351566,
"formula_full": "Li3 Fe1 P8 O24",
"formula_reduced": "Li3Fe(PO3)8",
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"energy": -264.11657230000003,
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"spacegroup": 5
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{
"id": "mp-560649",
"created_at": "2022-09-04T14:41:54.622740Z",
"structure_string": "K4 La4 P8 S24\n1.0\n7.661841 0.000000 0.000000\n0.000000 11.487067 0.000000\n0.000000 4.104759 11.476525\nK La P S\n4 4 8 24\ndirect\n0.094207 0.374609 0.869493 K\n0.594207 0.125391 0.130507 K\n0.905793 0.625391 0.130507 K\n0.405793 0.874609 0.869493 K\n0.607108 0.597172 0.648420 La\n0.892892 0.097172 0.648420 La\n0.107108 0.902828 0.351580 La\n0.392892 0.402828 0.351580 La\n0.399846 0.253712 0.670692 P\n0.100154 0.753712 0.670692 P\n0.881788 0.766749 0.788851 P\n0.899846 0.246288 0.329308 P\n0.118212 0.233251 0.211149 P\n0.381788 0.733251 0.211149 P\n0.600154 0.746288 0.329308 P\n0.618212 0.266749 0.788851 P\n0.195014 0.638438 0.325445 S\n0.713526 0.355178 0.226805 S\n0.286474 0.644822 0.773195 S\n0.525902 0.366755 0.883334 S\n0.517361 0.183954 0.554699 S\n0.017361 0.316046 0.445301 S\n0.203810 0.408392 0.131550 S\n0.786474 0.855178 0.226805 S\n0.818087 0.068940 0.411414 S\n0.681913 0.568940 0.411414 S\n0.974098 0.866755 0.883334 S\n0.982639 0.683954 0.554699 S\n0.304986 0.138438 0.325445 S\n0.213526 0.144822 0.773195 S\n0.695014 0.861562 0.674555 S\n0.482639 0.816046 0.445301 S\n0.181913 0.931060 0.588586 S\n0.796190 0.591608 0.868450 S\n0.804986 0.361562 0.674555 S\n0.703810 0.091608 0.868450 S\n0.025902 0.133245 0.116666 S\n0.296190 0.908392 0.131550 S\n0.474098 0.633245 0.116666 S\n0.318087 0.431060 0.588586 S\n",
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"formula_full": "K4 La4 P8 S24",
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"energy": -219.53535153,
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},
{
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