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{
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{
"id": "mp-1176479",
"created_at": "2022-09-04T14:46:30.516730Z",
"structure_string": "Mn3 Cr2 Sn1 P6 O24\n1.0\n7.335122 -4.359966 0.000000\n7.335122 4.359966 0.000000\n4.743576 0.000000 7.093082\nMn Cr Sn P O\n3 2 1 6 24\ndirect\n0.852220 0.852220 0.852220 Mn\n0.647309 0.647309 0.647309 Mn\n0.354592 0.354592 0.354592 Mn\n0.996958 0.996958 0.996958 Cr\n0.500753 0.500753 0.500753 Cr\n0.146154 0.146154 0.146154 Sn\n0.746024 0.452274 0.051592 P\n0.452274 0.051592 0.746024 P\n0.051592 0.746024 0.452274 P\n0.947461 0.251957 0.553279 P\n0.553279 0.947461 0.251957 P\n0.251957 0.553279 0.947461 P\n0.903145 0.675775 0.486683 O\n0.675775 0.486683 0.903145 O\n0.934070 0.094801 0.753061 O\n0.486683 0.903145 0.675775 O\n0.986796 0.178047 0.400175 O\n0.747171 0.402847 0.564753 O\n0.753061 0.934070 0.094801 O\n0.564753 0.747171 0.402847 O\n0.820713 0.600901 0.014027 O\n0.402847 0.564753 0.747171 O\n0.906499 0.247428 0.064467 O\n0.600901 0.014027 0.820713 O\n0.400175 0.986796 0.178047 O\n0.094801 0.753061 0.934070 O\n0.594799 0.435977 0.254272 O\n0.178047 0.400175 0.986796 O\n0.435977 0.254272 0.594799 O\n0.247428 0.064467 0.906499 O\n0.254272 0.594799 0.435977 O\n0.014027 0.820713 0.600901 O\n0.510838 0.103433 0.318747 O\n0.064467 0.906499 0.247428 O\n0.318747 0.510838 0.103433 O\n0.103433 0.318747 0.510838 O\n",
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"formula_full": "Mn3 Cr2 Sn1 P6 O24",
"formula_reduced": "Mn3Cr2Sn(PO4)6",
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"spacegroup": 146
},
{
"id": "mp-775995",
"created_at": "2022-09-04T14:42:54.389674Z",
"structure_string": "Mn3 Cr1 Sn2 P6 O24\n1.0\n8.593595 -0.133094 -0.093942\n4.212822 7.491310 -0.093941\n4.212822 2.420572 7.090091\nMn Cr Sn P O\n3 1 2 6 24\ndirect\n0.151920 0.151920 0.151920 Mn\n0.346810 0.346810 0.346810 Mn\n0.650435 0.650435 0.650435 Mn\n0.854504 0.854504 0.854504 Cr\n0.002295 0.002295 0.002295 Sn\n0.499210 0.499210 0.499210 Sn\n0.750514 0.454758 0.047360 P\n0.248688 0.553929 0.944417 P\n0.553929 0.944417 0.248688 P\n0.944417 0.248688 0.553929 P\n0.047360 0.750514 0.454758 P\n0.454758 0.047360 0.750514 P\n0.090658 0.317299 0.524734 O\n0.317299 0.524734 0.090658 O\n0.066268 0.905101 0.251657 O\n0.524734 0.090658 0.317299 O\n0.999792 0.824039 0.606524 O\n0.250809 0.601615 0.437042 O\n0.251657 0.066268 0.905101 O\n0.437042 0.250809 0.601615 O\n0.178393 0.404320 0.982398 O\n0.601615 0.437042 0.250809 O\n0.090730 0.757187 0.925005 O\n0.404320 0.982398 0.178393 O\n0.606524 0.999792 0.824039 O\n0.905101 0.251657 0.066268 O\n0.398605 0.576208 0.741075 O\n0.824039 0.606524 0.999792 O\n0.576208 0.741075 0.398605 O\n0.757187 0.925005 0.090730 O\n0.741075 0.398605 0.576208 O\n0.982398 0.178393 0.404320 O\n0.485554 0.903970 0.676182 O\n0.925005 0.090730 0.757187 O\n0.676182 0.485554 0.903970 O\n0.903970 0.676182 0.485554 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Mn-O-P-Sn",
"density": 3.661455343293924,
"density_atomic": 0.07751440499331233,
"volume": 464.4298050550211,
"volume_molar": 7.769060164390824,
"formula_full": "Mn3 Cr1 Sn2 P6 O24",
"formula_reduced": "Mn3CrSn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.41264218,
"energy_per_atom": -7.872573393888889,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.118000Z",
"spacegroup": 146
},
{
"id": "mp-766852",
"created_at": "2022-09-04T14:41:26.831891Z",
"structure_string": "Mn3 Cr1 Te2 P6 O24\n1.0\n7.594894 -4.410887 0.000000\n7.594894 4.410887 0.000000\n5.033183 0.000000 7.197597\nMn Cr Te P O\n3 1 2 6 24\ndirect\n0.844979 0.844979 0.844979 Mn\n0.653784 0.653784 0.653784 Mn\n0.349312 0.349312 0.349312 Mn\n0.145662 0.145662 0.145662 Cr\n0.992674 0.992674 0.992674 Te\n0.499341 0.499341 0.499341 Te\n0.956263 0.249968 0.541848 P\n0.541848 0.956263 0.249968 P\n0.249968 0.541848 0.956263 P\n0.753222 0.447092 0.053148 P\n0.447092 0.053148 0.753222 P\n0.053148 0.753222 0.447092 P\n0.905807 0.692434 0.474230 O\n0.692434 0.474230 0.905807 O\n0.935330 0.088046 0.744438 O\n0.474230 0.905807 0.692434 O\n0.756122 0.401246 0.565685 O\n0.000484 0.179997 0.393216 O\n0.744438 0.935330 0.088046 O\n0.565685 0.756122 0.401246 O\n0.401246 0.565685 0.756122 O\n0.810602 0.600302 0.020446 O\n0.912905 0.251297 0.077575 O\n0.600302 0.020446 0.810602 O\n0.393216 0.000484 0.179997 O\n0.088046 0.744438 0.935330 O\n0.179997 0.393216 0.000484 O\n0.594600 0.424726 0.252344 O\n0.424726 0.252344 0.594600 O\n0.251297 0.077575 0.912905 O\n0.020446 0.810602 0.600302 O\n0.252344 0.594600 0.424726 O\n0.514940 0.099573 0.316362 O\n0.077575 0.912905 0.251297 O\n0.316362 0.514940 0.099573 O\n0.099573 0.316362 0.514940 O\n",
"nsites": 36,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mn-O-P-Te",
"density": 3.587437057214944,
"density_atomic": 0.07465129221441351,
"volume": 482.2421545845552,
"volume_molar": 8.067028153649641,
"formula_full": "Mn3 Cr1 Te2 P6 O24",
"formula_reduced": "Mn3CrTe2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -277.85676704,
"energy_per_atom": -7.718243528888889,
"energy_above_hull": null,
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"formation_energy": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.747000Z",
"spacegroup": 146
},
{
"id": "mp-759795",
"created_at": "2022-09-04T14:46:15.700632Z",
"structure_string": "Mn1 Cr3 Te2 P6 O24\n1.0\n7.725664 -4.340286 0.000000\n7.725664 4.340286 0.000000\n5.287287 0.000000 7.111158\nMn Cr Te P O\n1 3 2 6 24\ndirect\n0.844888 0.844888 0.844888 Mn\n0.144896 0.144896 0.144896 Cr\n0.352980 0.352980 0.352980 Cr\n0.647849 0.647849 0.647849 Cr\n0.991148 0.991148 0.991148 Te\n0.497275 0.497275 0.497275 Te\n0.452437 0.750413 0.045147 P\n0.750413 0.045147 0.452437 P\n0.045147 0.452437 0.750413 P\n0.962635 0.537879 0.255323 P\n0.255323 0.962635 0.537879 P\n0.537879 0.255323 0.962635 P\n0.505633 0.308784 0.115566 O\n0.115566 0.505633 0.308784 O\n0.255781 0.914816 0.067786 O\n0.308784 0.115566 0.505633 O\n0.423398 0.581439 0.239449 O\n0.599856 0.798764 0.030562 O\n0.914816 0.067786 0.255781 O\n0.581439 0.239449 0.423398 O\n0.239449 0.423398 0.581439 O\n0.993776 0.390879 0.192827 O\n0.940669 0.741032 0.089134 O\n0.192827 0.993776 0.390879 O\n0.798764 0.030562 0.599856 O\n0.067786 0.255781 0.914816 O\n0.030562 0.599856 0.798764 O\n0.767707 0.563397 0.419620 O\n0.419620 0.767707 0.563397 O\n0.089134 0.940669 0.741032 O\n0.390879 0.192827 0.993776 O\n0.563397 0.419620 0.767707 O\n0.702567 0.884425 0.489262 O\n0.741032 0.089134 0.940669 O\n0.884425 0.489262 0.702567 O\n0.489262 0.702567 0.884425 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Cr-Mn-O-P-Te",
"density": 3.6071590986831152,
"density_atomic": 0.07548801627221345,
"volume": 476.89688745008544,
"volume_molar": 7.9776116228619225,
"formula_full": "Mn1 Cr3 Te2 P6 O24",
"formula_reduced": "MnCr3Te2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -279.83005555,
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"updated_at": "2021-11-28T01:37:27.072000Z",
"spacegroup": 146
},
{
"id": "mp-1194694",
"created_at": "2022-09-04T14:47:57.336247Z",
"structure_string": "Mn2 Cu1 H16 C4 N22\n1.0\n-0.446768 0.000000 6.310980\n4.742210 -8.104491 0.000000\n4.742210 8.104491 0.000000\nMn Cu H C N\n2 1 16 4 22\ndirect\n0.500000 0.610645 0.389355 Mn\n0.500000 0.389355 0.610645 Mn\n0.000000 0.000000 0.000000 Cu\n0.035630 0.644167 0.088369 H\n0.035630 0.088369 0.644167 H\n0.964370 0.355833 0.911631 H\n0.964370 0.911631 0.355833 H\n0.239013 0.802099 0.174711 H\n0.239013 0.174711 0.802099 H\n0.760987 0.197901 0.825289 H\n0.760987 0.825289 0.197901 H\n0.982763 0.689054 0.871334 H\n0.982763 0.871334 0.689054 H\n0.017237 0.310946 0.128666 H\n0.017237 0.128666 0.310946 H\n0.232592 0.755486 0.919722 H\n0.232592 0.919722 0.755486 H\n0.767408 0.244514 0.080278 H\n0.767408 0.080278 0.244514 H\n0.078907 0.769710 0.115376 C\n0.078907 0.115376 0.769710 C\n0.921093 0.230290 0.884624 C\n0.921093 0.884624 0.230290 C\n0.639884 0.870757 0.870757 N\n0.360116 0.129243 0.129243 N\n0.463521 0.641130 0.641130 N\n0.536479 0.358870 0.358870 N\n0.555167 0.757289 0.757289 N\n0.444833 0.242711 0.242711 N\n0.440251 0.868771 0.476266 N\n0.440251 0.476266 0.868771 N\n0.559749 0.131229 0.523734 N\n0.559749 0.523734 0.131229 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.847354 0.676546 0.454955 N\n0.847354 0.454955 0.676546 N\n0.152646 0.323454 0.545045 N\n0.152646 0.545045 0.323454 N\n0.000000 0.610515 0.389485 N\n0.000000 0.389485 0.610515 N\n0.083989 0.778450 0.961920 N\n0.083989 0.961920 0.778450 N\n0.916011 0.221550 0.038080 N\n0.916011 0.038080 0.221550 N\n",
"nsites": 45,
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"H",
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],
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"density": 1.8681038909369359,
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"volume": 485.10229117428776,
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"formula_full": "Mn2 Cu1 H16 C4 N22",
"formula_reduced": "Mn2CuH16(C2N11)2",
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"updated_at": "2021-11-28T01:38:21.656000Z",
"spacegroup": 12
},
{
"id": "mp-1182304",
"created_at": "2022-09-04T14:41:22.435032Z",
"structure_string": "Mn4 Cu2 H24 N8 O16\n1.0\n9.283405 0.000000 0.000000\n0.000000 5.505850 0.000000\n0.000000 1.309035 10.916864\nMn Cu H N O\n4 2 24 8 16\ndirect\n0.750000 0.930370 0.562343 Mn\n0.250000 0.069630 0.437657 Mn\n0.750000 0.468347 0.932630 Mn\n0.250000 0.531653 0.067370 Mn\n0.750000 0.701637 0.252110 Cu\n0.250000 0.298363 0.747890 Cu\n0.127059 0.651956 0.601474 H\n0.627059 0.348044 0.398526 H\n0.872941 0.348044 0.398526 H\n0.372941 0.651956 0.601474 H\n0.531991 0.606884 0.395665 H\n0.031991 0.393116 0.604335 H\n0.468009 0.393116 0.604335 H\n0.968009 0.606884 0.395665 H\n0.980087 0.437249 0.281910 H\n0.480087 0.562751 0.718090 H\n0.019913 0.562751 0.718090 H\n0.519913 0.437249 0.281910 H\n0.128208 0.928051 0.882278 H\n0.628208 0.071949 0.117722 H\n0.871792 0.071949 0.117722 H\n0.371792 0.928051 0.882278 H\n0.502601 0.914203 0.199042 H\n0.002601 0.085797 0.800958 H\n0.497399 0.085797 0.800958 H\n0.997399 0.914203 0.199042 H\n0.073380 0.193856 0.923259 H\n0.573380 0.806144 0.076741 H\n0.926620 0.806144 0.076741 H\n0.426620 0.193856 0.923259 H\n0.409576 0.501057 0.656340 N\n0.909576 0.498943 0.343660 N\n0.590424 0.498943 0.343660 N\n0.090424 0.501057 0.656340 N\n0.596041 0.898322 0.150360 N\n0.096041 0.101678 0.849640 N\n0.403959 0.101678 0.849640 N\n0.903959 0.898322 0.150360 N\n0.893272 0.042537 0.618803 O\n0.393272 0.957463 0.381197 O\n0.106728 0.957463 0.381197 O\n0.606728 0.042537 0.618803 O\n0.250000 0.998176 0.586827 O\n0.750000 0.001824 0.413173 O\n0.250000 0.363693 0.408200 O\n0.750000 0.636307 0.591800 O\n0.106380 0.378544 0.111477 O\n0.606380 0.621456 0.888523 O\n0.893620 0.621456 0.888523 O\n0.393620 0.378544 0.111477 O\n0.750000 0.414595 0.082740 O\n0.250000 0.585405 0.917260 O\n0.750000 0.209819 0.877764 O\n0.250000 0.790181 0.122236 O\n",
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],
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"density_atomic": 0.09677522437810901,
"volume": 557.9940562991352,
"volume_molar": 6.222812500512513,
"formula_full": "Mn4 Cu2 H24 N8 O16",
"formula_reduced": "Mn2CuH12(NO2)4",
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"energy": -311.34160704000004,
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"updated_at": "2021-11-28T01:35:20.793000Z",
"spacegroup": 11
},
{
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