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{
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{
"id": "mp-1383",
"created_at": "2022-09-04T14:48:07.718030Z",
"structure_string": "U2 Co4\n1.0\n0.000000 3.456970 3.456970\n3.456970 0.000000 3.456970\n3.456970 3.456970 0.000000\nU Co\n2 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n",
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"elements": [
"U",
"Co"
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"density": 14.304889851439599,
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"volume": 82.62601885184776,
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"formula_full": "U2 Co4",
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{
"id": "mp-1093920",
"created_at": "2022-09-04T14:48:07.719075Z",
"structure_string": "Tc2 Ge1 Sb1\n1.0\n-4.918383 5.552828 7.861002\n4.918383 -5.552828 7.861002\n4.918383 5.552828 -7.861002\nTc Ge Sb\n2 1 1\ndirect\n0.000000 0.240458 0.240458 Tc\n0.000000 0.759542 0.759542 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Sb\n",
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"Ge",
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"density": 0.754891338411733,
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"volume": 858.7652535060058,
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"formula_full": "Tc2 Ge1 Sb1",
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"updated_at": "2021-11-28T01:38:26.922000Z",
"spacegroup": 71
},
{
"id": "mp-770036",
"created_at": "2022-09-04T14:48:07.721652Z",
"structure_string": "Li4 Mn3 V2 Cr3 O16\n1.0\n5.862217 0.000000 0.000000\n-2.875948 5.135475 0.000000\n-0.009384 -0.093585 9.509043\nLi Mn V Cr O\n4 3 2 3 16\ndirect\n0.333829 0.663347 0.100968 Li\n0.002067 0.007194 0.004292 Li\n0.000758 0.004170 0.505926 Li\n0.663593 0.323910 0.605021 Li\n0.170690 0.341344 0.785027 Mn\n0.336883 0.171272 0.286687 Mn\n0.828374 0.168017 0.285462 Mn\n0.330889 0.677623 0.512664 V\n0.669696 0.347218 0.009482 V\n0.169354 0.830155 0.787390 Cr\n0.661514 0.830107 0.787082 Cr\n0.828663 0.659394 0.285752 Cr\n0.154966 0.805342 0.411698 O\n0.476381 0.955427 0.656195 O\n0.329849 0.657221 0.892690 O\n0.003761 0.010063 0.692290 O\n0.000039 0.002059 0.192454 O\n0.670594 0.840810 0.401719 O\n0.038097 0.514326 0.661655 O\n0.470266 0.511997 0.658317 O\n0.837392 0.671604 0.903752 O\n0.162135 0.325776 0.399508 O\n0.539615 0.493232 0.145029 O\n0.960623 0.468965 0.161978 O\n0.664643 0.327091 0.391294 O\n0.335381 0.175942 0.902368 O\n0.522633 0.038830 0.162352 O\n0.837017 0.177563 0.903111 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.097745260715174,
"density_atomic": 0.0978089755486357,
"volume": 286.27229600290565,
"volume_molar": 6.157043079349583,
"formula_full": "Li4 Mn3 V2 Cr3 O16",
"formula_reduced": "Li4Mn3V2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -225.08370998000004,
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"updated_at": "2021-11-28T01:38:30.155000Z",
"spacegroup": 1
},
{
"id": "mp-1197733",
"created_at": "2022-09-04T14:48:07.731031Z",
"structure_string": "Mg4 S8 O36\n1.0\n0.000000 0.000000 6.761775\n8.274607 0.000000 0.000000\n0.000000 12.573329 0.000000\nMg S O\n4 8 36\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.685544 0.615604 0.250000 S\n0.814456 0.115604 0.250000 S\n0.314456 0.384396 0.750000 S\n0.185544 0.884396 0.750000 S\n0.059000 0.502457 0.250000 S\n0.441000 0.002457 0.250000 S\n0.941000 0.497543 0.750000 S\n0.559000 0.997543 0.750000 S\n0.028147 0.417124 0.150561 O\n0.471853 0.917124 0.349439 O\n0.971853 0.582876 0.650561 O\n0.528147 0.082876 0.849439 O\n0.971853 0.582876 0.849439 O\n0.528147 0.082876 0.650561 O\n0.028147 0.417124 0.349439 O\n0.471853 0.917124 0.150561 O\n0.199799 0.634004 0.250000 O\n0.300201 0.134004 0.250000 O\n0.800201 0.365996 0.750000 O\n0.699799 0.865996 0.750000 O\n0.348395 0.282487 0.053805 O\n0.151605 0.782487 0.446195 O\n0.651605 0.717513 0.553805 O\n0.848395 0.217513 0.946195 O\n0.651605 0.717513 0.946195 O\n0.848395 0.217513 0.553805 O\n0.348395 0.282487 0.446195 O\n0.151605 0.782487 0.053805 O\n0.605168 0.539019 0.151656 O\n0.894832 0.039019 0.348344 O\n0.394832 0.460981 0.651656 O\n0.105168 0.960981 0.848344 O\n0.394832 0.460981 0.848344 O\n0.105168 0.960981 0.651656 O\n0.605168 0.539019 0.348344 O\n0.894832 0.039019 0.151656 O\n0.745844 0.310666 0.005233 O\n0.754156 0.810666 0.494767 O\n0.254156 0.689334 0.505233 O\n0.245844 0.189334 0.994767 O\n0.254156 0.689334 0.994767 O\n0.245844 0.189334 0.505233 O\n0.745844 0.310666 0.494767 O\n0.754156 0.810666 0.005233 O\n",
"nsites": 48,
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"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.194533183998178,
"density_atomic": 0.06823117748046773,
"volume": 703.4907174764904,
"volume_molar": 8.826083591660035,
"formula_full": "Mg4 S8 O36",
"formula_reduced": "MgS2O9",
"formula_anonymous": "AB2C9",
"energy": -263.81844481,
"energy_per_atom": -5.496217600208333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.223000Z",
"spacegroup": 62
},
{
"id": "mp-1101135",
"created_at": "2022-09-04T14:48:07.736513Z",
"structure_string": "Ti4 In6 Br18\n1.0\n3.759183 -6.511096 0.000000\n3.759183 6.511096 0.000000\n0.000000 0.000000 18.448105\nTi In Br\n4 6 18\ndirect\n0.666667 0.333333 0.162267 Ti\n0.333333 0.666667 0.834720 Ti\n0.333333 0.666667 0.662267 Ti\n0.666667 0.333333 0.334720 Ti\n0.666667 0.333333 0.951954 In\n0.333333 0.666667 0.053270 In\n0.333333 0.666667 0.451954 In\n0.666667 0.333333 0.553270 In\n0.000000 0.000000 0.773529 In\n0.000000 0.000000 0.273529 In\n0.494321 0.988642 0.749089 Br\n0.494321 0.505679 0.749089 Br\n0.011358 0.505679 0.749089 Br\n0.505679 0.011358 0.249089 Br\n0.505679 0.494321 0.249089 Br\n0.988642 0.494321 0.249089 Br\n0.826858 0.653715 0.085460 Br\n0.826858 0.173142 0.085460 Br\n0.346285 0.173142 0.085460 Br\n0.171951 0.343901 0.912520 Br\n0.171951 0.828049 0.912520 Br\n0.656099 0.828049 0.912520 Br\n0.173142 0.346285 0.585460 Br\n0.173142 0.826858 0.585460 Br\n0.653715 0.826858 0.585460 Br\n0.828049 0.656099 0.412520 Br\n0.828049 0.171951 0.412520 Br\n0.343901 0.171951 0.412520 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"In",
"Br"
],
"chemical_system": "Br-In-Ti",
"density": 4.263385419171327,
"density_atomic": 0.031004783791378034,
"volume": 903.086445898274,
"volume_molar": 19.423263198741182,
"formula_full": "Ti4 In6 Br18",
"formula_reduced": "Ti2(InBr3)3",
"formula_anonymous": "A2B3C9",
"energy": -114.72447646,
"energy_per_atom": -4.0973027307142855,
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"updated_at": "2021-11-28T01:38:26.663000Z",
"spacegroup": 186
},
{
"id": "mp-753296",
"created_at": "2022-09-04T14:48:07.746295Z",
"structure_string": "Li4 Ni6 O12\n1.0\n2.436629 4.299036 0.000000\n-2.436629 4.299036 0.000000\n0.000000 0.076913 9.792126\nLi Ni O\n4 6 12\ndirect\n0.205518 0.653413 0.502648 Li\n0.983334 0.539818 0.003728 Li\n0.653413 0.205518 0.002648 Li\n0.539818 0.983334 0.503728 Li\n0.298673 0.583420 0.244987 Ni\n0.252757 0.965512 0.755195 Ni\n0.965512 0.252757 0.255195 Ni\n0.916596 0.632964 0.746726 Ni\n0.632964 0.916596 0.246726 Ni\n0.583420 0.298673 0.744987 Ni\n0.667042 0.575269 0.145214 O\n0.575269 0.667042 0.645214 O\n0.301063 0.911032 0.348935 O\n0.243609 0.605294 0.853661 O\n0.952323 0.919838 0.146305 O\n0.911032 0.301063 0.848935 O\n0.938451 0.604490 0.356968 O\n0.919838 0.952323 0.646305 O\n0.605294 0.243609 0.353661 O\n0.604490 0.938451 0.856968 O\n0.316785 0.257562 0.141963 O\n0.257562 0.316785 0.641963 O\n",
"nsites": 22,
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"elements": [
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"Ni",
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],
"chemical_system": "Li-Ni-O",
"density": 4.629294136301781,
"density_atomic": 0.10723960394852507,
"volume": 205.14809072364707,
"volume_molar": 5.615593995377513,
"formula_full": "Li4 Ni6 O12",
"formula_reduced": "Li2(NiO2)3",
"formula_anonymous": "A2B3C6",
"energy": -129.67427055,
"energy_per_atom": -5.894285024999999,
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"updated_at": "2021-11-28T01:38:30.106000Z",
"spacegroup": 9
},
{
"id": "mp-582",
"created_at": "2022-09-04T14:48:07.815229Z",
"structure_string": "Ce2 Ir4\n1.0\n0.000000 3.814277 3.814277\n3.814277 0.000000 3.814277\n3.814277 3.814277 0.000000\nCe Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
"nsites": 6,
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"elements": [
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"Ir"
],
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"density": 15.696372671571046,
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"volume": 110.98561248646095,
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"formula_full": "Ce2 Ir4",
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"formula_anonymous": "AB2",
"energy": -51.99598444,
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"updated_at": "2021-11-28T01:38:31.518000Z",
"spacegroup": 227
},
{
"id": "mp-1177037",
"created_at": "2022-09-04T14:48:07.833910Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.639409 0.000000 0.000000\n0.121898 8.715322 0.000000\n0.436192 0.148889 12.346936\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.918889 0.080837 0.695528 Li\n0.921885 0.697494 0.758723 Li\n0.791637 0.781316 0.176645 Li\n0.707502 0.278944 0.326397 Li\n0.575668 0.192904 0.739740 Li\n0.577812 0.584463 0.802753 Li\n0.422114 0.418244 0.198360 Li\n0.421209 0.805317 0.264161 Li\n0.291528 0.718960 0.672455 Li\n0.208695 0.216521 0.827175 Li\n0.087957 0.305167 0.238152 Li\n0.081535 0.917177 0.303070 Li\n0.748474 0.036935 0.897985 Mn\n0.747882 0.957776 0.391208 Mn\n0.251769 0.040876 0.608564 Mn\n0.246901 0.542360 0.890029 Mn\n0.252420 0.962594 0.101169 Mn\n0.248642 0.463706 0.398947 Mn\n0.752005 0.531955 0.607843 V\n0.753189 0.459190 0.110466 V\n0.964858 0.250851 0.492798 P\n0.895892 0.382852 0.852010 P\n0.899183 0.100317 0.153840 P\n0.600845 0.598413 0.350284 P\n0.602302 0.886028 0.640513 P\n0.539314 0.748900 0.005975 P\n0.461037 0.247498 0.997114 P\n0.396519 0.115922 0.359961 P\n0.396145 0.400627 0.657817 P\n0.100569 0.901644 0.844665 P\n0.105448 0.617739 0.139754 P\n0.038576 0.746883 0.504974 P\n0.951199 0.866083 0.433370 O\n0.918613 0.893308 0.849503 O\n0.929293 0.679282 0.595449 O\n0.930580 0.595740 0.165674 O\n0.898544 0.369760 0.573188 O\n0.857034 0.213450 0.820380 O\n0.851380 0.408896 0.971494 O\n0.858455 0.980388 0.246614 O\n0.845768 0.264749 0.188187 O\n0.832670 0.176559 0.434071 O\n0.829655 0.043601 0.051711 O\n0.805057 0.502106 0.781860 O\n0.694655 0.005407 0.702003 O\n0.672930 0.547008 0.455020 O\n0.670724 0.667110 0.068164 O\n0.649827 0.758801 0.307433 O\n0.634568 0.897514 0.517416 O\n0.639692 0.717442 0.678215 O\n0.641081 0.475956 0.260439 O\n0.608931 0.868603 0.926507 O\n0.570521 0.178386 0.905567 O\n0.577399 0.393502 0.653233 O\n0.573526 0.093739 0.334488 O\n0.546836 0.360561 0.068211 O\n0.454502 0.635345 0.934926 O\n0.424953 0.908445 0.665419 O\n0.418678 0.608309 0.355225 O\n0.431221 0.818167 0.097261 O\n0.397197 0.125337 0.077962 O\n0.358211 0.524783 0.748225 O\n0.358936 0.285444 0.322346 O\n0.365034 0.105890 0.483194 O\n0.348262 0.239645 0.698065 O\n0.327361 0.324962 0.937173 O\n0.323803 0.457545 0.555305 O\n0.303859 0.996579 0.298697 O\n0.201694 0.497771 0.202191 O\n0.172040 0.957024 0.946501 O\n0.172966 0.821131 0.561433 O\n0.151483 0.739566 0.806049 O\n0.138952 0.023088 0.752407 O\n0.134473 0.604491 0.016122 O\n0.141755 0.787034 0.174717 O\n0.099558 0.627194 0.421877 O\n0.071515 0.402049 0.829919 O\n0.074549 0.320423 0.402329 O\n0.080454 0.109273 0.150575 O\n0.051208 0.132140 0.564809 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.955143663996865,
"density_atomic": 0.08605246554787783,
"volume": 929.6654022712415,
"volume_molar": 6.9982198902243,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.78516233,
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"updated_at": "2021-11-28T01:38:23.421000Z",
"spacegroup": 1
},
{
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{
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{
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}