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{
"id": "mp-754180",
"created_at": "2022-09-04T14:43:15.952633Z",
"structure_string": "Li6 Ti4 Co2 O12\n1.0\n-0.000035 -3.090667 5.052797\n6.061992 -2.733296 0.064122\n3.604080 5.678539 0.001553\nLi Ti Co O\n6 4 2 12\ndirect\n0.750019 0.333267 0.166681 Li\n0.250018 0.333268 0.166677 Li\n0.744346 0.009825 0.493594 Li\n0.244346 0.009823 0.493595 Li\n0.755674 0.656832 0.839748 Li\n0.255674 0.656829 0.839748 Li\n0.983415 0.027088 0.980380 Ti\n0.483417 0.027088 0.980380 Ti\n0.516557 0.639592 0.352935 Ti\n0.016559 0.639592 0.352934 Ti\n0.499997 0.333352 0.666672 Co\n0.999997 0.333353 0.666672 Co\n0.639771 0.987599 0.773385 O\n0.139775 0.987604 0.773398 O\n0.860197 0.679063 0.559929 O\n0.360201 0.679068 0.559943 O\n0.638004 0.676544 0.114265 O\n0.138003 0.676546 0.114265 O\n0.861982 0.990145 0.219031 O\n0.361983 0.990146 0.219031 O\n0.615856 0.343790 0.403595 O\n0.115859 0.343792 0.403596 O\n0.884174 0.322896 0.929772 O\n0.384176 0.322897 0.929772 O\n",
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"formula_full": "Li6 Ti4 Co2 O12",
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"spacegroup": 12
},
{
"id": "mp-754182",
"created_at": "2022-09-04T14:43:22.973074Z",
"structure_string": "Tb1 Zr4 O10\n1.0\n-4.119803 4.119803 2.597180\n4.119803 -4.119803 2.597180\n4.119803 4.119803 -2.597180\nTb Zr O\n1 4 10\ndirect\n0.500000 0.500000 0.000000 Tb\n0.897707 0.700062 0.597769 Zr\n0.102293 0.299938 0.402231 Zr\n0.700062 0.102293 0.802355 Zr\n0.299938 0.897707 0.197645 Zr\n0.033972 0.140302 0.690684 O\n0.550382 0.656711 0.690684 O\n0.250000 0.750000 0.500000 O\n0.449618 0.343289 0.309316 O\n0.750000 0.250000 0.500000 O\n0.343289 0.033972 0.893670 O\n0.859698 0.550382 0.893670 O\n0.966028 0.859698 0.309316 O\n0.140302 0.449618 0.106330 O\n0.656711 0.966028 0.106330 O\n",
"nsites": 15,
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"elements": [
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"Zr",
"O"
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"chemical_system": "O-Tb-Zr",
"density": 6.439809237008656,
"density_atomic": 0.08506997767646564,
"volume": 176.32542536977422,
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"formula_full": "Tb1 Zr4 O10",
"formula_reduced": "TbZr4O10",
"formula_anonymous": "AB4C10",
"energy": -142.88007936,
"energy_per_atom": -9.525338624,
"energy_above_hull": null,
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"energy_uncorrected": -136.01007936,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:23.049000Z",
"spacegroup": 87
},
{
"id": "mp-754183",
"created_at": "2022-09-04T14:44:08.767834Z",
"structure_string": "Li2 V1 Ni1 O4\n1.0\n2.977369 0.000000 0.000000\n0.000000 5.073609 0.000000\n0.000000 1.629293 4.839079\nLi V Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Ni\n0.000000 0.735597 0.724121 O\n0.500000 0.269755 0.733433 O\n0.000000 0.264403 0.275879 O\n0.500000 0.730245 0.266567 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Li-Ni-O-V",
"density": 4.259627127224362,
"density_atomic": 0.10944038633438735,
"volume": 73.09915715718114,
"volume_molar": 5.502667672973828,
"formula_full": "Li2 V1 Ni1 O4",
"formula_reduced": "Li2VNiO4",
"formula_anonymous": "ABC2D4",
"energy": -55.63197932,
"energy_per_atom": -6.953997415,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30Z",
"spacegroup": 10
},
{
"id": "mp-754184",
"created_at": "2022-09-04T14:39:14.969890Z",
"structure_string": "Er2 Al2 O6\n1.0\n1.722876 -2.984109 0.000000\n1.722876 2.984109 0.000000\n0.000000 0.000000 11.449682\nEr Al O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.091087 O\n0.333333 0.666667 0.408913 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.908913 O\n0.666667 0.333333 0.591087 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.833301217588388,
"density_atomic": 0.0849391431771962,
"volume": 117.7313500695251,
"volume_molar": 7.08994761983516,
"formula_full": "Er2 Al2 O6",
"formula_reduced": "ErAlO3",
"formula_anonymous": "ABC3",
"energy": -83.26985139,
"energy_per_atom": -8.326985139,
"energy_above_hull": null,
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"total_magnetization": 9.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.536000Z",
"spacegroup": 194
},
{
"id": "mp-754185",
"created_at": "2022-09-04T14:40:52.334123Z",
"structure_string": "Y4 Mg2 Ni4\n1.0\n7.366217 0.000000 0.000000\n0.000000 7.366217 0.000000\n0.000000 0.000000 3.738809\nY Mg Ni\n4 2 4\ndirect\n0.173125 0.673125 0.500000 Y\n0.673125 0.826875 0.500000 Y\n0.326875 0.173125 0.500000 Y\n0.826875 0.326875 0.500000 Y\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.879580 0.620420 0.000000 Ni\n0.379580 0.879580 0.000000 Ni\n0.620420 0.120420 0.000000 Ni\n0.120420 0.379580 0.000000 Ni\n",
"nsites": 10,
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"elements": [
"Y",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Y",
"density": 5.230370053243188,
"density_atomic": 0.04929214343255116,
"volume": 202.87208677957955,
"volume_molar": 12.217242628615631,
"formula_full": "Y4 Mg2 Ni4",
"formula_reduced": "Y2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -55.91037458000001,
"energy_per_atom": -5.591037458000001,
"energy_above_hull": null,
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"energy_uncorrected": -55.91037458000001,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.178000Z",
"spacegroup": 127
},
{
"id": "mp-754186",
"created_at": "2022-09-04T14:47:36.496352Z",
"structure_string": "Mn4 In2 O10\n1.0\n1.955010 -5.010803 0.000000\n1.955010 5.010803 0.000000\n0.000000 0.000000 10.272869\nMn In O\n4 2 10\ndirect\n0.862081 0.137919 0.557579 Mn\n0.862081 0.137919 0.942421 Mn\n0.137919 0.862081 0.057579 Mn\n0.137919 0.862081 0.442421 Mn\n0.804253 0.195747 0.250000 In\n0.195747 0.804253 0.750000 In\n0.952890 0.047110 0.108081 O\n0.952890 0.047110 0.391919 O\n0.689450 0.310550 0.446446 O\n0.689450 0.310550 0.053554 O\n0.788824 0.211176 0.750000 O\n0.211176 0.788824 0.250000 O\n0.047110 0.952890 0.608081 O\n0.310550 0.689450 0.553554 O\n0.047110 0.952890 0.891919 O\n0.310550 0.689450 0.946446 O\n",
"nsites": 16,
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"elements": [
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"In",
"O"
],
"chemical_system": "In-Mn-O",
"density": 5.027600838095474,
"density_atomic": 0.07949538647176843,
"volume": 201.26954166934146,
"volume_molar": 7.575459441459123,
"formula_full": "Mn4 In2 O10",
"formula_reduced": "Mn2InO5",
"formula_anonymous": "AB2C5",
"energy": -121.40096918,
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"updated_at": "2021-11-28T01:38:19.757000Z",
"spacegroup": 63
},
{
"id": "mp-754187",
"created_at": "2022-09-04T14:41:09.234542Z",
"structure_string": "Li6 Mn4 Sn2 O12\n1.0\n-0.000216 -1.603163 2.620232\n12.571865 -4.551561 -2.784086\n3.495856 4.257381 2.602897\nLi Mn Sn O\n6 4 2 12\ndirect\n0.999994 0.666474 0.166862 Li\n0.499995 0.166569 0.166798 Li\n0.000001 0.998481 0.492174 Li\n0.500004 0.498500 0.492255 Li\n0.999985 0.335140 0.840863 Li\n0.499986 0.835038 0.840823 Li\n0.499958 0.496539 0.015101 Mn\n0.500006 0.836680 0.318375 Mn\n0.000030 0.996466 0.014911 Mn\n0.000003 0.336627 0.318592 Mn\n0.000047 0.666677 0.666718 Sn\n0.499987 0.166624 0.666867 Sn\n0.000180 0.509304 0.766045 O\n0.500197 0.009168 0.766012 O\n0.999783 0.824118 0.567007 O\n0.499787 0.323937 0.567349 O\n0.000176 0.831603 0.095285 O\n0.500166 0.331590 0.095321 O\n0.999826 0.501769 0.238219 O\n0.499848 0.001738 0.237922 O\n0.999824 0.161623 0.433469 O\n0.499875 0.661765 0.433290 O\n0.000148 0.171682 0.899990 O\n0.500195 0.671890 0.899755 O\n",
"nsites": 24,
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"elements": [
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"Sn",
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],
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"density": 4.58848768250469,
"density_atomic": 0.09600027622879523,
"volume": 249.9992806562489,
"volume_molar": 6.2730452417111495,
"formula_full": "Li6 Mn4 Sn2 O12",
"formula_reduced": "Li3Mn2SnO6",
"formula_anonymous": "AB2C3D6",
"energy": -166.00925971,
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"updated_at": "2021-11-28T01:35:15.375000Z",
"spacegroup": 12
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{
"id": "mp-754188",
"created_at": "2022-09-04T14:47:21.597091Z",
"structure_string": "Li6 Cr2 F12\n1.0\n4.836788 0.000000 0.000000\n0.000000 4.835328 0.000000\n0.000000 0.025276 8.878308\nLi Cr F\n6 2 12\ndirect\n0.258690 0.000527 0.650694 Li\n0.747010 0.999544 0.248428 Li\n0.753249 0.501965 0.849424 Li\n0.252990 0.499544 0.748428 Li\n0.741310 0.500527 0.150694 Li\n0.246751 0.001965 0.349424 Li\n0.248138 0.999590 0.999882 Cr\n0.751862 0.499590 0.499882 Cr\n0.432119 0.797651 0.838584 F\n0.448167 0.816272 0.162256 F\n0.465839 0.782801 0.500026 F\n0.963037 0.716144 0.000404 F\n0.953356 0.681991 0.661300 F\n0.930605 0.702389 0.337553 F\n0.551833 0.316272 0.662256 F\n0.567881 0.297651 0.338584 F\n0.534161 0.282801 0.000026 F\n0.036963 0.216144 0.500404 F\n0.069395 0.202389 0.837553 F\n0.046644 0.181991 0.161300 F\n",
"nsites": 20,
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"elements": [
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"density": 2.9878920097108277,
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"volume": 207.64104166829293,
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"formula_full": "Li6 Cr2 F12",
"formula_reduced": "Li3CrF6",
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"energy": -115.99722944,
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"updated_at": "2021-11-28T01:38:05.018000Z",
"spacegroup": 7
},
{
"id": "mp-754190",
"created_at": "2022-09-04T14:44:25.494840Z",
"structure_string": "V1 Sb3 P4 O16\n1.0\n4.890001 -0.193981 -0.006649\n-0.398474 10.163212 0.003553\n-0.009242 0.002033 6.855552\nV Sb P O\n1 3 4 16\ndirect\n0.931115 0.271300 0.248531 V\n0.094959 0.715478 0.750673 Sb\n0.406292 0.201344 0.749205 Sb\n0.588731 0.797022 0.250854 Sb\n0.117349 0.599102 0.249671 P\n0.322271 0.101581 0.250381 P\n0.690566 0.911282 0.749599 P\n0.869344 0.390854 0.750543 P\n0.123286 0.449441 0.250177 O\n0.283278 0.669096 0.075659 O\n0.285563 0.669346 0.422950 O\n0.180868 0.374575 0.749975 O\n0.374373 0.899587 0.750348 O\n0.186520 0.176485 0.076668 O\n0.187837 0.176606 0.423841 O\n0.248426 0.953969 0.250433 O\n0.792496 0.055578 0.749584 O\n0.806722 0.827383 0.574877 O\n0.809204 0.827123 0.923548 O\n0.634545 0.132526 0.250279 O\n0.814677 0.629322 0.250300 O\n0.719557 0.317243 0.571247 O\n0.721415 0.317223 0.930155 O\n0.810608 0.536536 0.750502 O\n",
"nsites": 24,
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"elements": [
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"P",
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"volume": 340.1774668383752,
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"formula_full": "V1 Sb3 P4 O16",
"formula_reduced": "VSb3(PO4)4",
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"energy": -178.89710841000002,
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"updated_at": "2021-11-28T01:36:40.171000Z",
"spacegroup": 6
},
{
"id": "mp-754191",
"created_at": "2022-09-04T14:41:11.499907Z",
"structure_string": "La4 Ti6 O18\n1.0\n-4.583006 4.583006 4.583006\n4.583006 -4.583006 4.583006\n4.583006 4.583006 -4.583006\nLa Ti O\n4 6 18\ndirect\n0.596567 0.000000 0.000000 La\n0.403433 0.403433 0.403433 La\n0.000000 0.596567 0.000000 La\n0.000000 0.000000 0.596567 La\n0.844611 0.500000 0.344611 Ti\n0.655389 0.155389 0.500000 Ti\n0.500000 0.655389 0.155389 Ti\n0.500000 0.344611 0.844611 Ti\n0.344611 0.844611 0.500000 Ti\n0.155389 0.500000 0.655389 Ti\n0.739521 0.347725 0.034097 O\n0.608204 0.260479 0.294576 O\n0.358543 0.000000 0.358543 O\n0.641457 0.000000 0.641457 O\n0.358543 0.358543 0.000000 O\n0.641457 0.641457 0.000000 O\n0.965903 0.313628 0.705424 O\n0.686372 0.652275 0.391796 O\n0.652275 0.391796 0.686372 O\n0.347725 0.034097 0.739521 O\n0.294576 0.608204 0.260479 O\n0.705424 0.965903 0.313628 O\n0.260479 0.294576 0.608204 O\n0.000000 0.358543 0.358543 O\n0.391796 0.686372 0.652275 O\n0.034097 0.739521 0.347725 O\n0.000000 0.641457 0.641457 O\n0.313628 0.705424 0.965903 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "La4 Ti6 O18",
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"spacegroup": 197
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{
"id": "mp-754192",
"created_at": "2022-09-04T14:39:36.946606Z",
"structure_string": "Tm4 Ti2 O10\n1.0\n2.026700 -5.440149 0.000000\n2.026700 5.440149 0.000000\n0.000000 0.000000 10.425109\nTm Ti O\n4 2 10\ndirect\n0.142781 0.857219 0.931115 Tm\n0.142781 0.857219 0.568885 Tm\n0.857219 0.142781 0.068885 Tm\n0.857219 0.142781 0.431115 Tm\n0.173562 0.826438 0.250000 Ti\n0.826438 0.173562 0.750000 Ti\n0.051105 0.948895 0.376884 O\n0.051105 0.948895 0.123116 O\n0.707610 0.292390 0.910283 O\n0.707610 0.292390 0.589717 O\n0.270718 0.729282 0.750000 O\n0.729282 0.270718 0.250000 O\n0.292390 0.707610 0.089717 O\n0.292390 0.707610 0.410283 O\n0.948895 0.051105 0.623116 O\n0.948895 0.051105 0.876884 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"O"
],
"chemical_system": "O-Ti-Tm",
"density": 6.728289990365334,
"density_atomic": 0.069599980881866,
"volume": 229.88512061745027,
"volume_molar": 8.652503468674148,
"formula_full": "Tm4 Ti2 O10",
"formula_reduced": "Tm2TiO5",
"formula_anonymous": "AB2C5",
"energy": -144.85586129,
"energy_per_atom": -9.053491330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.98586129,
"band_gap": 2.7622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 63
},
{
"id": "mp-754193",
"created_at": "2022-09-04T14:42:19.705566Z",
"structure_string": "Li6 Ti2 Cr6 O16\n1.0\n0.000462 -3.087682 5.054457\n-3.358900 8.295733 5.068332\n-5.225182 -1.540528 2.529325\nLi Ti Cr O\n6 2 6 16\ndirect\n0.500098 0.999837 0.500295 Li\n0.000099 0.499838 0.500285 Li\n0.249923 0.249998 0.499995 Li\n0.749925 0.750006 0.500000 Li\n0.000390 0.000164 0.499698 Li\n0.500381 0.500163 0.499710 Li\n0.001595 0.000004 0.999999 Ti\n0.501483 0.499998 0.000005 Ti\n0.748131 0.750779 0.001098 Cr\n0.001569 0.500000 0.999984 Cr\n0.749244 0.249224 0.998940 Cr\n0.248224 0.250771 0.001085 Cr\n0.501476 0.999991 0.000018 Cr\n0.249308 0.749244 0.998919 Cr\n0.387001 0.129331 0.223070 O\n0.886973 0.629314 0.223092 O\n0.610033 0.870660 0.776936 O\n0.110017 0.370681 0.776915 O\n0.135596 0.882966 0.214645 O\n0.635579 0.382972 0.214666 O\n0.891025 0.125069 0.216440 O\n0.391047 0.625065 0.216417 O\n0.650257 0.883584 0.217360 O\n0.150217 0.383600 0.217352 O\n0.867574 0.116413 0.782635 O\n0.367536 0.616402 0.782636 O\n0.107437 0.874929 0.783553 O\n0.607428 0.374934 0.783572 O\n0.350214 0.117031 0.785347 O\n0.850217 0.617031 0.785332 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8937992604072096,
"density_atomic": 0.09973392066086448,
"volume": 300.80036763030796,
"volume_molar": 6.038207181764874,
"formula_full": "Li6 Ti2 Cr6 O16",
"formula_reduced": "Li3TiCr3O8",
"formula_anonymous": "AB3C3D8",
"energy": -242.11319292,
"energy_per_atom": -8.070439764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.12719292,
"band_gap": 2.0123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.785000Z",
"spacegroup": 166
}
]
}