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{
"id": "mp-647209",
"created_at": "2022-09-04T14:47:00.146137Z",
"structure_string": "Ga24 P24 O102\n1.0\n0.000000 12.223330 12.223330\n12.223330 0.000000 12.223330\n12.223330 12.223330 0.000000\nGa P O\n24 24 102\ndirect\n0.893028 0.106972 0.272865 Ga\n0.393028 0.772865 0.606972 Ga\n0.272865 0.727135 0.893028 Ga\n0.393028 0.227135 0.772865 Ga\n0.106972 0.272865 0.893028 Ga\n0.272865 0.106972 0.727135 Ga\n0.727135 0.272865 0.106972 Ga\n0.727135 0.893028 0.272865 Ga\n0.227135 0.606972 0.772865 Ga\n0.606972 0.227135 0.393028 Ga\n0.606972 0.772865 0.227135 Ga\n0.772865 0.606972 0.393028 Ga\n0.727135 0.106972 0.893028 Ga\n0.893028 0.727135 0.106972 Ga\n0.772865 0.227135 0.606972 Ga\n0.227135 0.393028 0.606972 Ga\n0.772865 0.393028 0.227135 Ga\n0.393028 0.606972 0.227135 Ga\n0.227135 0.772865 0.393028 Ga\n0.606972 0.393028 0.772865 Ga\n0.893028 0.272865 0.727135 Ga\n0.106972 0.727135 0.272865 Ga\n0.106972 0.893028 0.727135 Ga\n0.272865 0.893028 0.106972 Ga\n0.417471 0.222388 0.582529 P\n0.917471 0.722388 0.277612 P\n0.917471 0.277612 0.082529 P\n0.277612 0.082529 0.917471 P\n0.722388 0.082529 0.277612 P\n0.222388 0.582529 0.417471 P\n0.722388 0.277612 0.917471 P\n0.082529 0.917471 0.277612 P\n0.582529 0.222388 0.777612 P\n0.082529 0.277612 0.722388 P\n0.917471 0.082529 0.722388 P\n0.222388 0.777612 0.582529 P\n0.777612 0.222388 0.417471 P\n0.277612 0.917471 0.722388 P\n0.777612 0.417471 0.582529 P\n0.722388 0.917471 0.082529 P\n0.222388 0.417471 0.777612 P\n0.082529 0.722388 0.917471 P\n0.582529 0.777612 0.417471 P\n0.417471 0.582529 0.777612 P\n0.777612 0.582529 0.222388 P\n0.277612 0.722388 0.082529 P\n0.417471 0.777612 0.222388 P\n0.582529 0.417471 0.222388 P\n0.846693 0.821910 0.282346 O\n0.549051 0.321910 0.782346 O\n0.372802 0.144461 0.627198 O\n0.298669 0.701331 0.997095 O\n0.872802 0.355539 0.127198 O\n0.782346 0.321910 0.346693 O\n0.450949 0.678090 0.217654 O\n0.502905 0.201331 0.497095 O\n0.321910 0.346693 0.782346 O\n0.298669 0.002905 0.701331 O\n0.497095 0.798669 0.502905 O\n0.997095 0.298669 0.701331 O\n0.127198 0.355539 0.644461 O\n0.653307 0.450949 0.217654 O\n0.178090 0.950949 0.717654 O\n0.002905 0.997095 0.701331 O\n0.049051 0.821910 0.846693 O\n0.798669 0.502905 0.497095 O\n0.049051 0.282346 0.821910 O\n0.653307 0.678090 0.450949 O\n0.355539 0.127198 0.872802 O\n0.821910 0.049051 0.282346 O\n0.321910 0.782346 0.549051 O\n0.178090 0.717654 0.153307 O\n0.950949 0.153307 0.717654 O\n0.372802 0.855539 0.144461 O\n0.298669 0.997095 0.002905 O\n0.717654 0.950949 0.153307 O\n0.549051 0.782346 0.346693 O\n0.950949 0.717654 0.178090 O\n0.497095 0.201331 0.798669 O\n0.127198 0.872802 0.355539 O\n0.821910 0.846693 0.049051 O\n0.997095 0.701331 0.002905 O\n0.627198 0.855539 0.372802 O\n0.153307 0.950949 0.178090 O\n0.502905 0.497095 0.798669 O\n0.450949 0.217654 0.653307 O\n0.701331 0.997095 0.298669 O\n0.950949 0.178090 0.153307 O\n0.153307 0.717654 0.950949 O\n0.855539 0.372802 0.627198 O\n0.321910 0.549051 0.346693 O\n0.153307 0.178090 0.717654 O\n0.750000 0.750000 0.250000 O\n0.144461 0.855539 0.627198 O\n0.798669 0.201331 0.502905 O\n0.178090 0.153307 0.950949 O\n0.355539 0.872802 0.644461 O\n0.497095 0.502905 0.201331 O\n0.201331 0.798669 0.497095 O\n0.250000 0.250000 0.750000 O\n0.002905 0.701331 0.298669 O\n0.627198 0.372802 0.144461 O\n0.549051 0.346693 0.321910 O\n0.282346 0.049051 0.846693 O\n0.250000 0.750000 0.750000 O\n0.701331 0.002905 0.997095 O\n0.782346 0.549051 0.321910 O\n0.821910 0.282346 0.846693 O\n0.217654 0.450949 0.678090 O\n0.678090 0.653307 0.217654 O\n0.644461 0.872802 0.127198 O\n0.282346 0.821910 0.049051 O\n0.282346 0.846693 0.821910 O\n0.144461 0.627198 0.372802 O\n0.653307 0.217654 0.678090 O\n0.644461 0.355539 0.872802 O\n0.346693 0.782346 0.321910 O\n0.144461 0.372802 0.855539 O\n0.355539 0.644461 0.127198 O\n0.644461 0.127198 0.355539 O\n0.201331 0.502905 0.798669 O\n0.250000 0.750000 0.250000 O\n0.627198 0.144461 0.855539 O\n0.372802 0.627198 0.855539 O\n0.750000 0.250000 0.250000 O\n0.346693 0.321910 0.549051 O\n0.502905 0.798669 0.201331 O\n0.798669 0.497095 0.201331 O\n0.717654 0.178090 0.950949 O\n0.678090 0.450949 0.653307 O\n0.217654 0.653307 0.450949 O\n0.872802 0.644461 0.355539 O\n0.678090 0.217654 0.450949 O\n0.846693 0.049051 0.821910 O\n0.346693 0.549051 0.782346 O\n0.201331 0.497095 0.502905 O\n0.002905 0.298669 0.997095 O\n0.855539 0.144461 0.372802 O\n0.782346 0.346693 0.549051 O\n0.750000 0.250000 0.750000 O\n0.127198 0.644461 0.872802 O\n0.997095 0.002905 0.298669 O\n0.450949 0.653307 0.678090 O\n0.049051 0.846693 0.282346 O\n0.701331 0.298669 0.002905 O\n0.872802 0.127198 0.644461 O\n0.717654 0.153307 0.178090 O\n0.217654 0.678090 0.653307 O\n0.846693 0.282346 0.049051 O\n0.855539 0.627198 0.144461 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P",
"density": 1.8406105840947002,
"density_atomic": 0.04106696924490005,
"volume": 3652.570490544001,
"volume_molar": 14.66419575325215,
"formula_full": "Ga24 P24 O102",
"formula_reduced": "Ga4P4O17",
"formula_anonymous": "A4B4C17",
"energy": -1061.47032862,
"energy_per_atom": -7.076468857466666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -991.39632862,
"band_gap": 4.6331,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0080934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.159000Z",
"spacegroup": 226
},
{
"id": "mp-1190972",
"created_at": "2022-09-04T14:47:40.736228Z",
"structure_string": "In4 Pd17 Se4\n1.0\n-7.290786 7.290786 2.018420\n7.290786 -7.290786 2.018420\n7.290786 7.290786 -2.018420\nIn Pd Se\n4 17 4\ndirect\n0.338390 0.384456 0.722845 In\n0.661610 0.615544 0.277155 In\n0.615544 0.338390 0.953934 In\n0.384456 0.661610 0.046066 In\n0.184625 0.251690 0.436315 Pd\n0.815375 0.748310 0.563685 Pd\n0.748310 0.184625 0.932935 Pd\n0.251690 0.815375 0.067065 Pd\n0.227691 0.545347 0.773039 Pd\n0.772309 0.454653 0.226961 Pd\n0.454653 0.227691 0.682344 Pd\n0.545347 0.772309 0.317656 Pd\n0.698128 0.908774 0.606902 Pd\n0.301872 0.091226 0.393098 Pd\n0.091226 0.698128 0.789354 Pd\n0.908774 0.301872 0.210646 Pd\n0.021176 0.136490 0.157666 Pd\n0.978824 0.863510 0.842334 Pd\n0.863510 0.021176 0.884686 Pd\n0.136490 0.978824 0.115314 Pd\n0.500000 0.500000 0.000000 Pd\n0.071246 0.377048 0.448295 Se\n0.928754 0.622952 0.551705 Se\n0.622952 0.071246 0.694198 Se\n0.377048 0.928754 0.305802 Se\n",
"nsites": 25,
"nelements": 3,
"elements": [
"In",
"Pd",
"Se"
],
"chemical_system": "In-Pd-Se",
"density": 9.999164758980353,
"density_atomic": 0.058253198296664414,
"volume": 429.16098567984557,
"volume_molar": 10.337871457857498,
"formula_full": "In4 Pd17 Se4",
"formula_reduced": "In4Pd17Se4",
"formula_anonymous": "A4B4C17",
"energy": -124.78259702,
"energy_per_atom": -4.9913038808,
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"energy_uncorrected": -122.89459702,
"band_gap": 0.0,
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"total_magnetization": 5.74e-05,
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"updated_at": "2021-11-28T01:38:14.679000Z",
"spacegroup": 87
},
{
"id": "mp-651961",
"created_at": "2022-09-04T14:41:01.017897Z",
"structure_string": "Nb8 Te34 I8\n1.0\n4.284082 8.354024 0.000000\n-4.284082 8.354024 0.000000\n0.000000 6.941100 26.219328\nNb Te I\n8 34 8\ndirect\n0.093636 0.525112 0.442499 Nb\n0.906364 0.474888 0.557501 Nb\n0.619667 0.225700 0.828265 Nb\n0.525112 0.093636 0.942499 Nb\n0.774300 0.380333 0.671735 Nb\n0.474888 0.906364 0.057501 Nb\n0.225700 0.619667 0.328265 Nb\n0.380333 0.774300 0.171735 Nb\n0.419889 0.456539 0.907469 Te\n0.074906 0.661115 0.529744 Te\n0.095805 0.354932 0.645751 Te\n0.338885 0.925094 0.970256 Te\n0.580111 0.543461 0.092531 Te\n0.666629 0.731754 0.632456 Te\n0.612910 0.194918 0.724670 Te\n0.794286 0.760936 0.989987 Te\n0.960592 0.885828 0.821418 Te\n0.544666 0.455334 0.250000 Te\n0.760936 0.794286 0.489987 Te\n0.904885 0.152506 0.599638 Te\n0.333371 0.268246 0.367544 Te\n0.456539 0.419889 0.407469 Te\n0.239064 0.205714 0.510013 Te\n0.039408 0.114172 0.178582 Te\n0.114172 0.039408 0.678582 Te\n0.194918 0.612910 0.224670 Te\n0.455334 0.544666 0.750000 Te\n0.805082 0.387090 0.775330 Te\n0.268246 0.333371 0.867544 Te\n0.885828 0.960592 0.321418 Te\n0.205714 0.239064 0.010013 Te\n0.387090 0.805082 0.275330 Te\n0.925094 0.338885 0.470256 Te\n0.661115 0.074906 0.029744 Te\n0.645068 0.904195 0.854249 Te\n0.847494 0.095115 0.900362 Te\n0.354932 0.095805 0.145751 Te\n0.731754 0.666629 0.132456 Te\n0.095115 0.847494 0.400362 Te\n0.543461 0.580111 0.592531 Te\n0.152506 0.904885 0.099638 Te\n0.904195 0.645068 0.354249 Te\n0.527527 0.262366 0.555654 I\n0.904754 0.800991 0.705171 I\n0.199009 0.095246 0.794828 I\n0.737634 0.472473 0.944346 I\n0.262366 0.527527 0.055654 I\n0.095246 0.199009 0.294829 I\n0.800991 0.904754 0.205172 I\n0.472473 0.737634 0.444346 I\n",
"nsites": 50,
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"elements": [
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"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.394512246453023,
"density_atomic": 0.026641885569296253,
"volume": 1876.744041631313,
"volume_molar": 22.60403357839013,
"formula_full": "Nb8 Te34 I8",
"formula_reduced": "Nb4Te17I4",
"formula_anonymous": "A4B4C17",
"energy": -233.70989452,
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"updated_at": "2021-11-28T01:35:10.266000Z",
"spacegroup": 15
},
{
"id": "mp-752785",
"created_at": "2022-09-04T14:46:01.135360Z",
"structure_string": "Sm4 U4 O17\n1.0\n5.485168 -7.585281 0.000000\n5.485168 7.585281 0.000000\n0.000000 0.000000 3.835323\nSm U O\n4 4 17\ndirect\n0.000000 0.500000 0.500000 Sm\n0.125567 0.874433 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.874433 0.125567 0.000000 Sm\n0.250220 0.250220 0.500000 U\n0.380267 0.619733 0.000000 U\n0.619733 0.380267 0.000000 U\n0.749780 0.749780 0.500000 U\n0.016043 0.248917 0.500000 O\n0.983957 0.751083 0.500000 O\n0.247604 0.491240 0.500000 O\n0.147670 0.619011 0.000000 O\n0.491240 0.247604 0.500000 O\n0.359018 0.359018 0.000000 O\n0.500000 0.500000 0.500000 O\n0.640982 0.640982 0.000000 O\n0.852330 0.380989 0.000000 O\n0.248917 0.016043 0.500000 O\n0.380989 0.852330 0.000000 O\n0.135162 0.135162 0.000000 O\n0.752396 0.508760 0.500000 O\n0.508760 0.752396 0.500000 O\n0.864838 0.864838 0.000000 O\n0.751083 0.983957 0.500000 O\n0.619011 0.147670 0.000000 O\n",
"nsites": 25,
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"elements": [
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"U",
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],
"chemical_system": "O-Sm-U",
"density": 9.498350613657934,
"density_atomic": 0.07833330678836414,
"volume": 319.1490443208708,
"volume_molar": 7.687841873279051,
"formula_full": "Sm4 U4 O17",
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"energy": -240.62957068,
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"updated_at": "2021-11-28T01:37:18.459000Z",
"spacegroup": 65
},
{
"id": "mp-1220298",
"created_at": "2022-09-04T14:46:02.211533Z",
"structure_string": "Ni17 Ge4 Se4\n1.0\n3.600703 0.000000 0.000000\n0.000000 3.600703 0.000000\n0.000000 0.000000 25.429784\nNi Ge Se\n17 4 4\ndirect\n0.000000 0.500000 0.500389 Ni\n0.500000 0.000000 0.000042 Ni\n0.500000 0.000000 0.500389 Ni\n0.000000 0.500000 0.000042 Ni\n0.000000 0.500000 0.362501 Ni\n0.500000 0.000000 0.860868 Ni\n0.500000 0.000000 0.362501 Ni\n0.000000 0.500000 0.860868 Ni\n0.500000 0.000000 0.139172 Ni\n0.000000 0.500000 0.639182 Ni\n0.000000 0.500000 0.139172 Ni\n0.500000 0.000000 0.639182 Ni\n0.000000 0.000000 0.432335 Ni\n0.500000 0.500000 0.931235 Ni\n0.500000 0.500000 0.068739 Ni\n0.000000 0.000000 0.569074 Ni\n0.500000 0.500000 0.286351 Ni\n0.500000 0.500000 0.429712 Ge\n0.000000 0.000000 0.929234 Ge\n0.000000 0.000000 0.070485 Ge\n0.500000 0.500000 0.570062 Ge\n0.000000 0.000000 0.298438 Se\n0.500000 0.500000 0.802789 Se\n0.500000 0.500000 0.196650 Se\n0.000000 0.000000 0.697186 Se\n",
"nsites": 25,
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"elements": [
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"Ge",
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"chemical_system": "Ge-Ni-Se",
"density": 8.079547420021024,
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"volume": 329.69872860232255,
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"formula_full": "Ni17 Ge4 Se4",
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"updated_at": "2021-11-28T01:37:15.119000Z",
"spacegroup": 99
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{
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"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.882967139007817,
"density_atomic": 0.05609491197711579,
"volume": 2709.693172564549,
"volume_molar": 10.73562743525966,
"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
"formula_anonymous": "A4B4C15D15",
"energy": -1174.21008829,
"energy_per_atom": -7.725066370328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.25408829,
"band_gap": 1.9026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1097215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-1211925",
"created_at": "2022-09-04T14:43:15.086546Z",
"structure_string": "K8 P8 O30\n1.0\n3.509123 9.167226 0.000000\n-3.509123 9.167226 0.000000\n0.000000 7.327898 12.556542\nK P O\n8 8 30\ndirect\n0.688257 0.270266 0.909259 K\n0.311743 0.729734 0.090741 K\n0.729734 0.311743 0.590741 K\n0.270267 0.688257 0.409259 K\n0.693592 0.851341 0.875738 K\n0.306408 0.148659 0.124262 K\n0.148659 0.306408 0.624262 K\n0.851341 0.693592 0.375738 K\n0.767428 0.891552 0.594964 P\n0.232572 0.108448 0.405036 P\n0.108448 0.232572 0.905036 P\n0.891552 0.767428 0.094964 P\n0.551968 0.729166 0.721510 P\n0.448032 0.270834 0.278490 P\n0.270834 0.448032 0.778490 P\n0.729166 0.551968 0.221510 P\n0.858247 0.922418 0.637798 O\n0.141753 0.077582 0.362202 O\n0.077582 0.141753 0.862202 O\n0.922418 0.858247 0.137798 O\n0.734769 0.921301 0.024306 O\n0.265231 0.078699 0.975694 O\n0.078699 0.265231 0.475694 O\n0.921301 0.734769 0.524306 O\n0.666363 0.806737 0.703410 O\n0.333637 0.193263 0.296590 O\n0.193263 0.333637 0.796590 O\n0.806737 0.666363 0.203410 O\n0.035077 0.964923 0.750000 O\n0.964923 0.035077 0.250000 O\n0.589353 0.117200 0.548022 O\n0.410647 0.882800 0.451978 O\n0.882800 0.410647 0.951978 O\n0.117200 0.589353 0.048022 O\n0.482331 0.281132 0.809766 O\n0.517669 0.718868 0.190234 O\n0.718868 0.517669 0.690234 O\n0.281132 0.482331 0.309766 O\n0.386267 0.897832 0.653172 O\n0.613733 0.102168 0.346828 O\n0.102168 0.613733 0.846828 O\n0.897832 0.386267 0.153172 O\n0.459872 0.709574 0.840350 O\n0.540128 0.290426 0.159650 O\n0.290426 0.540128 0.659650 O\n0.709574 0.459872 0.340350 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.138843549832783,
"density_atomic": 0.05694049693843116,
"volume": 807.8608806266489,
"volume_molar": 10.576199864415731,
"formula_full": "K8 P8 O30",
"formula_reduced": "K4P4O15",
"formula_anonymous": "A4B4C15",
"energy": -298.44217759000003,
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"formation_energy": null,
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"band_gap": 0.1171999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.600000Z",
"spacegroup": 15
}
]
}