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{
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"results": [
{
"id": "mp-849246",
"created_at": "2022-09-04T14:44:56.031700Z",
"structure_string": "Ti4 Cd2 O10\n1.0\n1.864554 -5.145826 0.000000\n1.864554 5.145826 0.000000\n0.000000 0.000000 10.744723\nTi Cd O\n4 2 10\ndirect\n0.870552 0.129448 0.565708 Ti\n0.870552 0.129448 0.934292 Ti\n0.129448 0.870552 0.065708 Ti\n0.129448 0.870552 0.434292 Ti\n0.809690 0.190310 0.250000 Cd\n0.190310 0.809690 0.750000 Cd\n0.956189 0.043811 0.103372 O\n0.956189 0.043811 0.396628 O\n0.685136 0.314864 0.052475 O\n0.685136 0.314864 0.447525 O\n0.185118 0.814882 0.250000 O\n0.814882 0.185118 0.750000 O\n0.314864 0.685136 0.552475 O\n0.043811 0.956189 0.603372 O\n0.314864 0.685136 0.947525 O\n0.043811 0.956189 0.896628 O\n",
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"density_atomic": 0.07760053234709628,
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"formula_full": "Ti4 Cd2 O10",
"formula_reduced": "Ti2CdO5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:36:42.919000Z",
"spacegroup": 63
},
{
"id": "mp-849248",
"created_at": "2022-09-04T14:45:17.330502Z",
"structure_string": "Li4 Mn7 P6 O24\n1.0\n7.239983 5.452738 0.000000\n-7.239983 5.452738 0.000000\n0.000000 1.837424 6.402685\nLi Mn P O\n4 7 6 24\ndirect\n0.991323 0.991323 0.490013 Li\n0.631090 0.631090 0.576654 Li\n0.548721 0.317468 0.496822 Li\n0.317468 0.548721 0.496822 Li\n0.357717 0.001649 0.192779 Mn\n0.001649 0.357717 0.192779 Mn\n0.996561 0.996561 0.997979 Mn\n0.665375 0.333851 0.005042 Mn\n0.333851 0.665375 0.005042 Mn\n0.997281 0.637519 0.814014 Mn\n0.637519 0.997281 0.814014 Mn\n0.281421 0.906874 0.703751 P\n0.906874 0.281421 0.703751 P\n0.669907 0.669907 0.085630 P\n0.324778 0.324778 0.914504 P\n0.710982 0.076783 0.304713 P\n0.076783 0.710982 0.304713 P\n0.649326 0.955262 0.513401 O\n0.955262 0.649326 0.513401 O\n0.950550 0.374958 0.876462 O\n0.374958 0.950550 0.876462 O\n0.797644 0.797644 0.135163 O\n0.746021 0.576404 0.940188 O\n0.576404 0.746021 0.940188 O\n0.895860 0.102476 0.757847 O\n0.102476 0.895860 0.757847 O\n0.274425 0.729592 0.710168 O\n0.729592 0.274425 0.710168 O\n0.557451 0.557451 0.287951 O\n0.435630 0.435630 0.707223 O\n0.701984 0.248351 0.307061 O\n0.248351 0.701984 0.307061 O\n0.893636 0.102708 0.239412 O\n0.102708 0.893636 0.239412 O\n0.194945 0.194945 0.874158 O\n0.615764 0.026594 0.137741 O\n0.026594 0.615764 0.137741 O\n0.249586 0.423921 0.048962 O\n0.423921 0.249586 0.048962 O\n0.028078 0.360601 0.497402 O\n0.360601 0.028078 0.497402 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2261634200257236,
"density_atomic": 0.08110349095947385,
"volume": 505.5269448325851,
"volume_molar": 7.42525468232825,
"formula_full": "Li4 Mn7 P6 O24",
"formula_reduced": "Li4Mn7(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -326.81469611,
"energy_per_atom": -7.97109014902439,
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"energy_uncorrected": -298.65069611,
"band_gap": 2.6112,
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"updated_at": "2021-11-28T01:36:58.949000Z",
"spacegroup": 8
},
{
"id": "mp-849251",
"created_at": "2022-09-04T14:40:09.853380Z",
"structure_string": "Ti3 Mn2 Co1 P6 O24\n1.0\n7.495396 -4.331044 0.000000\n7.495396 4.331044 0.000000\n4.992801 0.000000 7.071835\nTi Mn Co P O\n3 2 1 6 24\ndirect\n0.143914 0.143914 0.143914 Ti\n0.354225 0.354225 0.354225 Ti\n0.646802 0.646802 0.646802 Ti\n0.996110 0.996110 0.996110 Mn\n0.499471 0.499471 0.499471 Mn\n0.855699 0.855699 0.855699 Co\n0.542343 0.250359 0.957164 P\n0.957164 0.542343 0.250359 P\n0.250359 0.957164 0.542343 P\n0.751540 0.043904 0.458585 P\n0.043904 0.458585 0.751540 P\n0.458585 0.751540 0.043904 P\n0.313507 0.119199 0.493774 O\n0.493774 0.313507 0.119199 O\n0.913920 0.058468 0.262786 O\n0.119199 0.493774 0.313507 O\n0.805914 0.012624 0.614223 O\n0.583962 0.235817 0.435697 O\n0.058468 0.262786 0.913920 O\n0.235817 0.435697 0.583962 O\n0.377486 0.193893 0.999905 O\n0.435697 0.583962 0.235817 O\n0.733115 0.090525 0.946169 O\n0.999905 0.377486 0.193893 O\n0.012624 0.614223 0.805914 O\n0.262786 0.913920 0.058468 O\n0.554238 0.417407 0.765254 O\n0.614223 0.805914 0.012624 O\n0.765254 0.554238 0.417407 O\n0.946169 0.733115 0.090525 O\n0.417407 0.765254 0.554238 O\n0.193893 0.999905 0.377486 O\n0.878457 0.500161 0.693385 O\n0.090525 0.946169 0.733115 O\n0.500161 0.693385 0.878457 O\n0.693385 0.878457 0.500161 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P-Ti",
"density": 3.1906986532974653,
"density_atomic": 0.07840670576248077,
"volume": 459.1444016160509,
"volume_molar": 7.680645043605084,
"formula_full": "Ti3 Mn2 Co1 P6 O24",
"formula_reduced": "Ti3Mn2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -300.71836499999995,
"energy_per_atom": -8.353287916666666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 146
},
{
"id": "mp-849257",
"created_at": "2022-09-04T14:47:12.372972Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.376270 0.000000 0.000000\n0.000000 5.929548 0.000000\n0.000000 0.000000 11.296547\nLi Fe Si O\n4 4 4 16\ndirect\n0.174378 0.528615 0.169300 Li\n0.325622 0.528615 0.669300 Li\n0.674378 0.028615 0.330700 Li\n0.825622 0.028615 0.830700 Li\n0.826502 0.753391 0.576940 Fe\n0.673498 0.753391 0.076940 Fe\n0.173498 0.253391 0.423060 Fe\n0.326502 0.253391 0.923060 Fe\n0.324014 0.745452 0.417141 Si\n0.175986 0.745452 0.917141 Si\n0.675986 0.245452 0.582859 Si\n0.824014 0.245452 0.082859 Si\n0.233921 0.982635 0.845594 O\n0.266079 0.982635 0.345594 O\n0.872954 0.757941 0.939305 O\n0.173343 0.726329 0.544324 O\n0.627046 0.757941 0.439305 O\n0.326657 0.726329 0.044324 O\n0.251902 0.523909 0.836295 O\n0.248098 0.523909 0.336295 O\n0.766079 0.482635 0.154406 O\n0.733921 0.482635 0.654406 O\n0.826657 0.226329 0.455676 O\n0.372954 0.257941 0.560695 O\n0.673343 0.226329 0.955676 O\n0.127046 0.257941 0.060695 O\n0.751902 0.023909 0.663705 O\n0.748098 0.023909 0.163705 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8564425221136225,
"density_atomic": 0.0777516577733943,
"volume": 360.12093892075535,
"volume_molar": 7.745353517157683,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.85000748,
"energy_per_atom": -7.566071695714285,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:54.310000Z",
"spacegroup": 33
},
{
"id": "mp-849260",
"created_at": "2022-09-04T14:47:22.201091Z",
"structure_string": "Re2 H16 I12 N4\n1.0\n7.908728 0.000000 0.000000\n0.000000 7.908728 0.000000\n0.000000 0.000000 12.172779\nRe H I N\n2 16 12 4\ndirect\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.001350 0.606694 0.299242 H\n0.001350 0.606694 0.700758 H\n0.106694 0.501350 0.200758 H\n0.106694 0.501350 0.799242 H\n0.393306 0.001350 0.299242 H\n0.393306 0.001350 0.700758 H\n0.498650 0.106694 0.200758 H\n0.498650 0.106694 0.799242 H\n0.501350 0.893306 0.200758 H\n0.501350 0.893306 0.799242 H\n0.606694 0.998650 0.299242 H\n0.606694 0.998650 0.700758 H\n0.893306 0.498650 0.200758 H\n0.893306 0.498650 0.799242 H\n0.998650 0.393306 0.299242 H\n0.998650 0.393306 0.700758 H\n0.000000 0.000000 0.272989 I\n0.000000 0.000000 0.727011 I\n0.196421 0.713527 0.500000 I\n0.213527 0.696421 0.000000 I\n0.286473 0.196421 0.500000 I\n0.303579 0.213527 0.000000 I\n0.500000 0.500000 0.227011 I\n0.500000 0.500000 0.772989 I\n0.696421 0.786473 0.000000 I\n0.713527 0.803579 0.500000 I\n0.786473 0.303579 0.000000 I\n0.803579 0.286473 0.500000 I\n0.000000 0.500000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.500000 0.000000 0.750000 N\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"H",
"I",
"N"
],
"chemical_system": "H-I-N-Re",
"density": 4.290851554215801,
"density_atomic": 0.0446555971146148,
"volume": 761.3827201265335,
"volume_molar": 13.48574680245197,
"formula_full": "Re2 H16 I12 N4",
"formula_reduced": "ReH8(I3N)2",
"formula_anonymous": "AB2C6D8",
"energy": -146.96436315,
"energy_per_atom": -4.322481269117647,
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"updated_at": "2021-11-28T01:38:08.387000Z",
"spacegroup": 128
},
{
"id": "mp-849262",
"created_at": "2022-09-04T14:48:14.169504Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.919963 0.000000 0.000000\n-1.187311 7.844560 0.000000\n-2.699572 -3.497014 7.978692\nLi Mn B O\n2 6 6 18\ndirect\n0.108934 0.792397 0.788239 Li\n0.891066 0.207603 0.211761 Li\n0.018384 0.772402 0.101649 Mn\n0.602351 0.870136 0.246866 Mn\n0.981616 0.227598 0.898351 Mn\n0.397649 0.129864 0.753134 Mn\n0.698497 0.445492 0.421392 Mn\n0.301503 0.554508 0.578608 Mn\n0.736842 0.478419 0.772680 B\n0.949167 0.197020 0.553664 B\n0.263158 0.521581 0.227320 B\n0.050833 0.802980 0.446336 B\n0.379839 0.120275 0.095110 B\n0.620161 0.879725 0.904890 B\n0.910209 0.645373 0.855374 O\n0.572813 0.426665 0.609169 O\n0.984200 0.320603 0.474905 O\n0.283191 0.651336 0.155978 O\n0.761487 0.042068 0.480381 O\n0.089791 0.354627 0.144626 O\n0.111779 0.251700 0.721170 O\n0.427187 0.573335 0.390831 O\n0.663404 0.013244 0.841150 O\n0.716809 0.348664 0.844022 O\n0.888221 0.748300 0.278830 O\n0.222187 0.077888 0.928203 O\n0.238513 0.957932 0.519619 O\n0.576683 0.273965 0.178466 O\n0.015800 0.679397 0.525095 O\n0.336596 0.986756 0.158850 O\n0.777813 0.922112 0.071797 O\n0.423317 0.726035 0.821534 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.120807949898438,
"density_atomic": 0.08636359187981084,
"volume": 370.5265066387381,
"volume_molar": 6.973008682154862,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.39192161,
"energy_per_atom": -8.2622475503125,
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"updated_at": "2021-11-28T01:38:39.250000Z",
"spacegroup": 2
},
{
"id": "mp-849263",
"created_at": "2022-09-04T14:39:43.611025Z",
"structure_string": "Na2 V20 O30\n1.0\n5.183530 -5.911768 0.000000\n5.183530 5.911768 0.000000\n0.000000 0.000000 9.725922\nNa V O\n2 20 30\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.184144 0.184144 0.632465 V\n0.315856 0.315856 0.132465 V\n0.079131 0.598615 0.115484 V\n0.098615 0.579131 0.384516 V\n0.579131 0.098615 0.384516 V\n0.598615 0.079131 0.115484 V\n0.288946 0.541121 0.854939 V\n0.041121 0.788946 0.645061 V\n0.788946 0.041121 0.645061 V\n0.541121 0.288946 0.854939 V\n0.711054 0.458879 0.145061 V\n0.211054 0.958879 0.354939 V\n0.958879 0.211054 0.354939 V\n0.458879 0.711054 0.145061 V\n0.401385 0.920869 0.884516 V\n0.920869 0.401385 0.884516 V\n0.901385 0.420869 0.615484 V\n0.420869 0.901385 0.615484 V\n0.684144 0.684144 0.867535 V\n0.815856 0.815856 0.367535 V\n0.154830 0.154830 0.244319 O\n0.138425 0.393543 0.995215 O\n0.393543 0.138425 0.995215 O\n0.106457 0.361575 0.495215 O\n0.361575 0.106457 0.495215 O\n0.568665 0.068665 0.750000 O\n0.068665 0.568665 0.750000 O\n0.345170 0.345170 0.744319 O\n0.038232 0.782137 0.263674 O\n0.282137 0.538232 0.236326 O\n0.538232 0.282137 0.236326 O\n0.782137 0.038232 0.263674 O\n0.259772 0.740228 0.000000 O\n0.740228 0.259772 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.759772 0.240228 0.500000 O\n0.240228 0.759772 0.500000 O\n0.961768 0.217863 0.736326 O\n0.717863 0.461768 0.763674 O\n0.461768 0.717863 0.763674 O\n0.217863 0.961768 0.736326 O\n0.654830 0.654830 0.255681 O\n0.431335 0.931335 0.250000 O\n0.931335 0.431335 0.250000 O\n0.893543 0.638425 0.504785 O\n0.638425 0.893543 0.504785 O\n0.861575 0.606457 0.004785 O\n0.606457 0.861575 0.004785 O\n0.845170 0.845170 0.755681 O\n",
"nsites": 52,
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"elements": [
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"V",
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"density_atomic": 0.08723676794397121,
"volume": 596.0789381078123,
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"formula_full": "Na2 V20 O30",
"formula_reduced": "NaV10O15",
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"energy": -458.8211326400001,
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"updated_at": "2021-11-28T01:34:41.071000Z",
"spacegroup": 64
},
{
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