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{
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"results": [
{
"id": "mp-780162",
"created_at": "2022-09-04T14:44:27.959891Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n1.822726 -1.063600 -7.666153\n-3.492219 -7.109869 2.568823\n-5.287857 3.061230 -5.077999\nLi Ti Co O\n8 6 6 24\ndirect\n0.917101 0.583483 0.416550 Li\n0.416351 0.083293 0.916723 Li\n0.169713 0.835451 0.164994 Li\n0.663716 0.331135 0.668267 Li\n0.727905 0.720529 0.270478 Li\n0.236806 0.233371 0.757627 Li\n0.597351 0.934065 0.075278 Li\n0.104819 0.445566 0.563267 Li\n0.162587 0.321477 0.161608 Ti\n0.670584 0.845492 0.671682 Ti\n0.338260 0.187078 0.348684 Ti\n0.827786 0.673177 0.842806 Ti\n0.494755 0.979616 0.484422 Ti\n0.005444 0.493574 0.990243 Ti\n0.916687 0.083217 0.416522 Co\n0.582480 0.415834 0.079171 Co\n0.250861 0.750750 0.754106 Co\n0.416705 0.583391 0.916792 Co\n0.081278 0.915769 0.582250 Co\n0.751879 0.251099 0.251450 Co\n0.269599 0.980234 0.720831 O\n0.769089 0.477995 0.220761 O\n0.064287 0.688653 0.612609 O\n0.563766 0.186456 0.112572 O\n0.498072 0.231527 0.490571 O\n0.002877 0.730232 0.987846 O\n0.335140 0.935015 0.342793 O\n0.830651 0.436294 0.845422 O\n0.899400 0.834209 0.440173 O\n0.401825 0.335371 0.937430 O\n0.431571 0.831263 0.895851 O\n0.933901 0.332332 0.393203 O\n0.175735 0.100081 0.185656 O\n0.674573 0.601009 0.690589 O\n0.158756 0.565473 0.142871 O\n0.657661 0.066588 0.647691 O\n0.324552 0.399750 0.317990 O\n0.823595 0.900961 0.821839 O\n0.009745 0.265703 0.011521 O\n0.508745 0.766932 0.515410 O\n0.605942 0.650358 0.071063 O\n0.105709 0.146445 0.564239 O\n0.727559 0.020265 0.269172 O\n0.227516 0.516158 0.762305 O\n",
"nsites": 44,
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"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.9430447025561555,
"density_atomic": 0.09671302467879286,
"volume": 454.9542333737834,
"volume_molar": 6.226814619851849,
"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -330.97160109,
"energy_per_atom": -7.522081842954545,
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"band_gap": 0.5826000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.235000Z",
"spacegroup": 2
},
{
"id": "mp-1197284",
"created_at": "2022-09-04T14:45:22.112615Z",
"structure_string": "B12 Pb6 O22 F4\n1.0\n8.455164 0.000000 0.000000\n0.000000 6.688282 0.000000\n0.000000 2.347288 9.874643\nB Pb O F\n12 6 22 4\ndirect\n0.977833 0.000452 0.048705 B\n0.477833 0.999548 0.951295 B\n0.039492 0.924630 0.379859 B\n0.539492 0.075370 0.620141 B\n0.291524 0.083396 0.331318 B\n0.791524 0.916604 0.668682 B\n0.041996 0.290620 0.289549 B\n0.541996 0.709380 0.710451 B\n0.017119 0.682327 0.226651 B\n0.517119 0.317673 0.773349 B\n0.758143 0.095706 0.871983 B\n0.258143 0.904294 0.128017 B\n0.144803 0.070082 0.727752 Pb\n0.644803 0.929918 0.272248 Pb\n0.814691 0.461870 0.537217 Pb\n0.314691 0.538130 0.462783 Pb\n0.800393 0.534041 0.966316 Pb\n0.300393 0.465959 0.033684 Pb\n0.192296 0.935185 0.426693 O\n0.692296 0.064815 0.573307 O\n0.956607 0.107555 0.328707 O\n0.456607 0.892445 0.671293 O\n0.101119 0.347283 0.577995 O\n0.601119 0.652717 0.422005 O\n0.918769 0.812404 0.118961 O\n0.418769 0.187596 0.881039 O\n0.850188 0.999380 0.778365 O\n0.350188 0.000620 0.221635 O\n0.877499 0.142749 0.969168 O\n0.377499 0.857251 0.030832 O\n0.978517 0.743674 0.358975 O\n0.478517 0.256326 0.641025 O\n0.134428 0.052036 0.058987 O\n0.634428 0.947964 0.941013 O\n0.960194 0.468475 0.246612 O\n0.460194 0.531525 0.753388 O\n0.705354 0.719033 0.716089 O\n0.205354 0.280967 0.283911 O\n0.185720 0.705464 0.194904 O\n0.685720 0.294536 0.805096 O\n0.930399 0.865527 0.597674 F\n0.430399 0.134473 0.402326 F\n0.071256 0.588149 0.902347 F\n0.571256 0.411851 0.097653 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"B",
"Pb",
"O",
"F"
],
"chemical_system": "B-F-O-Pb",
"density": 5.35529838331543,
"density_atomic": 0.0787942745107567,
"volume": 558.4162081978848,
"volume_molar": 7.64286592825711,
"formula_full": "B12 Pb6 O22 F4",
"formula_reduced": "B6Pb3O11F2",
"formula_anonymous": "A2B3C6D11",
"energy": -330.97371985,
"energy_per_atom": -7.522129996590909,
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"band_gap": 3.0253999999999994,
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"updated_at": "2021-11-28T01:37:02.438000Z",
"spacegroup": 4
},
{
"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.945716841990045,
"density_atomic": 0.09677856557586852,
"volume": 454.6461268379378,
"volume_molar": 6.222597663197443,
"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -330.97448584999995,
"energy_per_atom": -7.522147405681817,
"energy_above_hull": null,
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"energy_uncorrected": -304.65848585,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.702000Z",
"spacegroup": 1
},
{
"id": "mp-1202383",
"created_at": "2022-09-04T14:39:23.637196Z",
"structure_string": "Ce6 S6 O32\n1.0\n-5.458968 5.458968 5.291446\n5.458968 -5.458968 5.291446\n5.458968 5.458968 -5.291446\nCe S O\n6 6 32\ndirect\n0.247238 0.247238 0.000000 Ce\n0.752762 0.752762 0.000000 Ce\n0.758151 0.031248 0.789399 Ce\n0.241849 0.968752 0.210601 Ce\n0.968752 0.758151 0.726903 Ce\n0.031248 0.241849 0.273097 Ce\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.719042 0.371651 0.090693 S\n0.280958 0.628349 0.909307 S\n0.628349 0.719042 0.347391 S\n0.371651 0.280958 0.652609 S\n0.018868 0.254924 0.029406 O\n0.225518 0.989462 0.970594 O\n0.989462 0.018868 0.763943 O\n0.254924 0.225518 0.236057 O\n0.981132 0.745076 0.970594 O\n0.774482 0.010538 0.029406 O\n0.010538 0.981132 0.236057 O\n0.745076 0.774482 0.763943 O\n0.773158 0.218432 0.649614 O\n0.568818 0.123544 0.350386 O\n0.123544 0.773158 0.554726 O\n0.218432 0.568818 0.445274 O\n0.226842 0.781568 0.350386 O\n0.431182 0.876456 0.649614 O\n0.876456 0.226842 0.445274 O\n0.781568 0.431182 0.554726 O\n0.784591 0.547678 0.103141 O\n0.444537 0.681451 0.896859 O\n0.681451 0.784591 0.236914 O\n0.547678 0.444537 0.763086 O\n0.215409 0.452322 0.896859 O\n0.555463 0.318549 0.103141 O\n0.318549 0.215409 0.763086 O\n0.452322 0.555463 0.236914 O\n0.681557 0.241138 0.922695 O\n0.318443 0.758862 0.077305 O\n0.758862 0.681557 0.440418 O\n0.241138 0.318443 0.559582 O\n0.853949 0.384055 0.238004 O\n0.146051 0.615945 0.761996 O\n0.615945 0.853949 0.469894 O\n0.384055 0.146051 0.530106 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ce",
"S",
"O"
],
"chemical_system": "Ce-O-S",
"density": 4.067624938111291,
"density_atomic": 0.0697585138432163,
"volume": 630.7473823036269,
"volume_molar": 8.632839818713578,
"formula_full": "Ce6 S6 O32",
"formula_reduced": "Ce3S3O16",
"formula_anonymous": "A3B3C16",
"energy": -330.98158696,
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"updated_at": "2021-11-28T01:34:26.833000Z",
"spacegroup": 87
},
{
"id": "mp-1197652",
"created_at": "2022-09-04T14:41:58.064571Z",
"structure_string": "Sb8 N8 Cl64 O8\n1.0\n11.653329 0.000000 0.000000\n0.000000 10.968704 0.000000\n0.000000 5.206975 22.429661\nSb N Cl O\n8 8 64 8\ndirect\n0.125699 0.075100 0.629087 Sb\n0.625699 0.924900 0.870913 Sb\n0.874301 0.924900 0.370913 Sb\n0.374301 0.075100 0.129087 Sb\n0.609049 0.587387 0.641836 Sb\n0.109049 0.412613 0.858164 Sb\n0.390951 0.412613 0.358164 Sb\n0.890951 0.587387 0.141836 Sb\n0.592935 0.084251 0.621489 N\n0.092935 0.915749 0.878511 N\n0.407065 0.915749 0.378511 N\n0.907065 0.084251 0.121489 N\n0.149399 0.569404 0.604432 N\n0.649399 0.430596 0.895568 N\n0.850601 0.430596 0.395568 N\n0.350601 0.569404 0.104432 N\n0.001250 0.133918 0.699773 Cl\n0.501250 0.866082 0.800227 Cl\n0.998750 0.866082 0.300227 Cl\n0.498750 0.133918 0.199773 Cl\n0.201481 0.914191 0.707494 Cl\n0.701481 0.085809 0.792506 Cl\n0.798519 0.085809 0.292506 Cl\n0.298519 0.914191 0.207494 Cl\n0.265728 0.227542 0.627796 Cl\n0.765728 0.772458 0.872204 Cl\n0.734272 0.772458 0.372204 Cl\n0.234272 0.227542 0.127796 Cl\n0.210021 0.965168 0.561586 Cl\n0.710021 0.034832 0.938414 Cl\n0.789979 0.034832 0.438414 Cl\n0.289979 0.965168 0.061586 Cl\n0.012803 0.190018 0.549779 Cl\n0.512803 0.809982 0.950221 Cl\n0.987197 0.809982 0.450221 Cl\n0.487197 0.190018 0.049779 Cl\n0.935207 0.889809 0.628812 Cl\n0.435207 0.110191 0.871188 Cl\n0.064793 0.110191 0.371188 Cl\n0.564793 0.889809 0.128812 Cl\n0.542494 0.427799 0.723337 Cl\n0.042494 0.572201 0.776663 Cl\n0.457506 0.572201 0.276663 Cl\n0.957506 0.427799 0.223337 Cl\n0.715687 0.698845 0.559274 Cl\n0.215687 0.301155 0.940726 Cl\n0.284313 0.301155 0.440726 Cl\n0.784313 0.698845 0.059274 Cl\n0.519908 0.472242 0.578170 Cl\n0.019908 0.527758 0.921830 Cl\n0.480092 0.527758 0.421830 Cl\n0.980092 0.472242 0.078170 Cl\n0.741018 0.648304 0.708462 Cl\n0.241018 0.351696 0.791538 Cl\n0.258982 0.351696 0.291538 Cl\n0.758982 0.648304 0.208462 Cl\n0.469169 0.740122 0.640716 Cl\n0.969169 0.259878 0.859284 Cl\n0.530831 0.259878 0.359284 Cl\n0.030831 0.740122 0.140716 Cl\n0.797157 0.395236 0.636793 Cl\n0.297157 0.604764 0.863207 Cl\n0.202843 0.604764 0.363207 Cl\n0.702843 0.395236 0.136793 Cl\n0.782877 0.982578 0.623999 Cl\n0.282877 0.017422 0.876001 Cl\n0.217123 0.017422 0.376001 Cl\n0.717123 0.982578 0.123999 Cl\n0.527749 0.144357 0.543691 Cl\n0.027749 0.855643 0.956309 Cl\n0.472251 0.855643 0.456309 Cl\n0.972251 0.144357 0.043691 Cl\n0.953043 0.480195 0.622568 Cl\n0.453043 0.519805 0.877432 Cl\n0.046957 0.519805 0.377432 Cl\n0.546957 0.480195 0.122568 Cl\n0.202135 0.576095 0.524815 Cl\n0.702135 0.423905 0.975185 Cl\n0.797865 0.423905 0.475185 Cl\n0.297865 0.576095 0.024815 Cl\n0.538364 0.098465 0.661630 O\n0.038364 0.901535 0.838370 O\n0.461636 0.901535 0.338370 O\n0.961636 0.098465 0.161630 O\n0.214416 0.599854 0.636470 O\n0.714416 0.400146 0.863530 O\n0.785584 0.400146 0.363530 O\n0.285584 0.599854 0.136470 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Sb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Sb",
"density": 2.017388774243103,
"density_atomic": 0.03069408120985683,
"volume": 2867.002253572602,
"volume_molar": 19.619876284376616,
"formula_full": "Sb8 N8 Cl64 O8",
"formula_reduced": "SbNCl8O",
"formula_anonymous": "ABCD8",
"energy": -330.99068077000004,
"energy_per_atom": -3.7612577360227277,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.19868077,
"band_gap": 1.7767,
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"is_magnetic": false,
"total_magnetization": 0.0116948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.921000Z",
"spacegroup": 14
},
{
"id": "mp-1175172",
"created_at": "2022-09-04T14:41:02.120845Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.892391 -0.138093 -0.526432\n-2.758580 -0.143907 9.523521\n-1.991931 7.524907 -0.506535\nLi Mn Co O\n14 8 2 24\ndirect\n0.166697 0.000066 0.333369 Li\n0.666637 0.999934 0.333298 Li\n0.878519 0.240743 0.264850 Li\n0.378688 0.240895 0.264559 Li\n0.454646 0.759105 0.402109 Li\n0.954813 0.759256 0.401819 Li\n0.041179 0.243241 0.574586 Li\n0.540213 0.243007 0.574190 Li\n0.792155 0.756759 0.092080 Li\n0.293121 0.756992 0.092477 Li\n0.628614 0.743200 0.750650 Li\n0.129276 0.743371 0.750470 Li\n0.704058 0.256628 0.916196 Li\n0.204719 0.256800 0.916015 Li\n0.993898 0.996592 0.008953 Mn\n0.839440 0.003411 0.657711 Mn\n0.583999 0.499341 0.164167 Mn\n0.249336 0.500660 0.502504 Mn\n0.493867 0.996715 0.009087 Mn\n0.339464 0.003283 0.657576 Mn\n0.084651 0.499152 0.164561 Mn\n0.748682 0.500845 0.502104 Mn\n0.916666 0.500000 0.833333 Co\n0.416666 0.500000 0.833333 Co\n0.179421 0.109127 0.102256 O\n0.679577 0.109165 0.102293 O\n0.653914 0.890872 0.564412 O\n0.153754 0.890835 0.564375 O\n0.789821 0.619467 0.300023 O\n0.289065 0.619494 0.300470 O\n0.043511 0.380532 0.366645 O\n0.544268 0.380506 0.366196 O\n0.855879 0.117906 0.476155 O\n0.355983 0.117625 0.475794 O\n0.477351 0.882375 0.190873 O\n0.977454 0.882094 0.190513 O\n0.455668 0.618086 0.635851 O\n0.955402 0.617556 0.636917 O\n0.877930 0.382443 0.029751 O\n0.377664 0.381914 0.030814 O\n0.020772 0.105213 0.784017 O\n0.520730 0.105224 0.784036 O\n0.312604 0.894776 0.882629 O\n0.812560 0.894787 0.882651 O\n0.622323 0.613905 0.961090 O\n0.123375 0.613099 0.959887 O\n0.709959 0.386901 0.706780 O\n0.211014 0.386096 0.705576 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9577569797079297,
"density_atomic": 0.11015952903328145,
"volume": 435.7317103770316,
"volume_molar": 5.466745194762578,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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