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{
"id": "mp-1028014",
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{
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"structure_string": "K3 Rb1\n1.0\n0.000000 5.415650 5.415650\n5.415650 0.000000 5.415650\n5.415650 5.415650 0.000000\nK Rb\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rb\n",
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{
"id": "mp-30771",
"created_at": "2022-09-04T14:46:41.993184Z",
"structure_string": "Lu12 Ni4 Sn2\n1.0\n-4.563623 4.705695 4.973162\n4.563623 -4.705695 4.973162\n4.563623 4.705695 -4.973162\nLu Ni Sn\n12 4 2\ndirect\n0.674188 0.865907 0.191719 Lu\n0.325812 0.517531 0.191719 Lu\n0.817051 0.791554 0.608605 Lu\n0.182949 0.791554 0.974503 Lu\n0.817051 0.208446 0.025497 Lu\n0.182949 0.208446 0.391395 Lu\n0.674188 0.482469 0.808281 Lu\n0.325812 0.134093 0.808281 Lu\n0.559107 0.265676 0.293430 Lu\n0.440893 0.734324 0.706570 Lu\n0.027754 0.734324 0.293430 Lu\n0.972246 0.265676 0.706570 Lu\n0.349033 0.500000 0.849033 Ni\n0.650967 0.500000 0.150967 Ni\n0.875476 0.875476 0.000000 Ni\n0.124524 0.124524 0.000000 Ni\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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"formula_full": "Lu12 Ni4 Sn2",
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{
"id": "mp-1206750",
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"structure_string": "Cr1 Pt1\n1.0\n2.669490 0.000000 0.000000\n0.000000 2.669490 0.000000\n0.000000 0.000000 3.856506\nCr Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1186384",
"created_at": "2022-09-04T14:46:52.077136Z",
"structure_string": "Pa2 Rh2 O5\n1.0\n4.031747 0.000000 0.000000\n0.000000 4.031747 0.000000\n0.000000 0.000000 6.888511\nPa Rh O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Pa\n0.000000 0.000000 0.500000 Pa\n0.500000 0.500000 0.191378 Rh\n0.500000 0.500000 0.808622 Rh\n0.500000 0.000000 0.239186 O\n0.500000 0.000000 0.760814 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.239186 O\n0.000000 0.500000 0.760814 O\n",
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"spacegroup": 123
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{
"id": "mp-11525",
"created_at": "2022-09-04T14:46:41.424352Z",
"structure_string": "Tm4 Ni4\n1.0\n4.102914 0.000000 0.000000\n0.000000 5.365758 0.000000\n0.000000 0.000000 6.949648\nTm Ni\n4 4\ndirect\n0.250000 0.133512 0.180018 Tm\n0.750000 0.866488 0.819982 Tm\n0.750000 0.633512 0.319982 Tm\n0.250000 0.366488 0.680018 Tm\n0.250000 0.628189 0.037207 Ni\n0.750000 0.371811 0.962793 Ni\n0.750000 0.128189 0.462793 Ni\n0.250000 0.871811 0.537207 Ni\n",
"nsites": 8,
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"density": 9.882065394130745,
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"volume": 152.99819378498958,
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"formula_full": "Tm4 Ni4",
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{
"id": "mp-1187716",
"created_at": "2022-09-04T14:46:42.184767Z",
"structure_string": "Y2 Zn1 Cu1\n1.0\n0.000000 3.520274 3.520274\n3.520274 0.000000 3.520274\n3.520274 3.520274 0.000000\nY Zn Cu\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"density": 5.838454663302392,
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"spacegroup": 225
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{
"id": "mp-4076",
"created_at": "2022-09-04T14:46:52.066382Z",
"structure_string": "V1 Co1 Sb1\n1.0\n0.000000 2.913602 2.913602\n2.913602 0.000000 2.913602\n2.913602 2.913602 0.000000\nV Co Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sb\n",
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"density": 7.775566358159195,
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{
"id": "mp-976341",
"created_at": "2022-09-04T14:46:41.446043Z",
"structure_string": "Nd2 Zn1 Ag1\n1.0\n0.000000 3.731562 3.731562\n3.731562 0.000000 3.731562\n3.731562 3.731562 0.000000\nNd Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1203741",
"created_at": "2022-09-04T14:46:52.604219Z",
"structure_string": "Tm12 Mn12 Sn24\n1.0\n8.980172 0.000000 0.000000\n0.000000 10.321797 0.000000\n0.000000 0.000000 11.318931\nTm Mn Sn\n12 12 24\ndirect\n0.242877 0.830689 0.454104 Tm\n0.242877 0.169311 0.545896 Tm\n0.757123 0.330689 0.045896 Tm\n0.757123 0.669311 0.954104 Tm\n0.757123 0.169311 0.545896 Tm\n0.757123 0.830689 0.454104 Tm\n0.242877 0.669311 0.954104 Tm\n0.242877 0.330689 0.045896 Tm\n0.000000 0.835777 0.180171 Tm\n0.000000 0.164223 0.819829 Tm\n0.000000 0.335777 0.319829 Tm\n0.000000 0.664223 0.680171 Tm\n0.247259 0.587716 0.257079 Mn\n0.247259 0.412284 0.742921 Mn\n0.752741 0.087716 0.242921 Mn\n0.752741 0.912284 0.757079 Mn\n0.752741 0.412284 0.742921 Mn\n0.752741 0.587716 0.257079 Mn\n0.247259 0.912284 0.757079 Mn\n0.247259 0.087716 0.242921 Mn\n0.243747 0.500000 0.500000 Mn\n0.756253 0.000000 0.000000 Mn\n0.756253 0.500000 0.500000 Mn\n0.243747 0.000000 0.000000 Mn\n0.336641 0.836831 0.182193 Sn\n0.336641 0.163169 0.817807 Sn\n0.663359 0.336831 0.317807 Sn\n0.663359 0.663169 0.682193 Sn\n0.663359 0.163169 0.817807 Sn\n0.663359 0.836831 0.182193 Sn\n0.336641 0.663169 0.682193 Sn\n0.336641 0.336831 0.317807 Sn\n0.500000 0.544838 0.126199 Sn\n0.500000 0.455162 0.873801 Sn\n0.500000 0.044838 0.373801 Sn\n0.500000 0.955162 0.626199 Sn\n0.000000 0.541396 0.123643 Sn\n0.000000 0.458604 0.876357 Sn\n0.000000 0.041396 0.376357 Sn\n0.000000 0.958604 0.623643 Sn\n0.500000 0.627673 0.407649 Sn\n0.500000 0.372327 0.592351 Sn\n0.500000 0.127673 0.092351 Sn\n0.500000 0.872327 0.907649 Sn\n0.000000 0.631376 0.401143 Sn\n0.000000 0.368624 0.598857 Sn\n0.000000 0.131376 0.098857 Sn\n0.000000 0.868624 0.901143 Sn\n",
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"formula_full": "Tm12 Mn12 Sn24",
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{
"id": "mp-35801",
"created_at": "2022-09-04T14:46:42.215997Z",
"structure_string": "U12 Ir4 Se31\n1.0\n-6.841680 6.841680 6.862099\n6.841680 -6.841680 6.862099\n6.841680 6.841680 -6.862099\nU Ir Se\n12 4 31\ndirect\n0.999067 0.295016 0.704052 U\n0.409036 0.704984 0.704052 U\n0.301483 0.301483 0.602966 U\n0.295016 0.590964 0.295948 U\n0.295016 0.999067 0.704052 U\n0.301483 0.698517 0.000000 U\n0.704984 0.000933 0.295948 U\n0.704984 0.409036 0.704052 U\n0.698517 0.698517 0.397034 U\n0.590964 0.295016 0.295948 U\n0.698517 0.301483 0.000000 U\n0.000933 0.704984 0.295948 U\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000711 0.563527 0.818178 Se\n0.999289 0.817467 0.562817 Se\n0.254651 0.817467 0.818178 Se\n0.250000 0.750000 0.500000 Se\n0.234502 0.500000 0.734502 Se\n0.188181 0.188181 0.748754 Se\n0.182533 0.745349 0.181822 Se\n0.254651 0.436473 0.437183 Se\n0.188181 0.439427 0.000000 Se\n0.182533 0.000711 0.437183 Se\n0.436473 0.999289 0.181822 Se\n0.560573 0.560573 0.748754 Se\n0.563527 0.745349 0.562817 Se\n0.500000 0.765498 0.265498 Se\n0.500000 0.234502 0.734502 Se\n0.436473 0.254651 0.437183 Se\n0.439427 0.439427 0.251246 Se\n0.563527 0.000711 0.818178 Se\n0.560573 0.811819 0.000000 Se\n0.817467 0.999289 0.562817 Se\n0.500000 0.500000 0.000000 Se\n0.745349 0.563527 0.562817 Se\n0.439427 0.188181 0.000000 Se\n0.817467 0.254651 0.818178 Se\n0.811819 0.811819 0.251246 Se\n0.765498 0.500000 0.265498 Se\n0.750000 0.250000 0.500000 Se\n0.745349 0.182533 0.181822 Se\n0.811819 0.560573 0.000000 Se\n0.000711 0.182533 0.437183 Se\n0.999289 0.436473 0.181822 Se\n",
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{
"id": "mp-760837",
"created_at": "2022-09-04T14:46:55.026842Z",
"structure_string": "Rb3 Nb20 O34\n1.0\n6.082524 0.000000 0.000000\n0.000000 10.534261 0.000000\n0.000000 3.493853 13.107872\nRb Nb O\n3 20 34\ndirect\n0.000000 0.128967 0.560712 Rb\n0.500000 0.357304 0.430785 Rb\n0.500000 0.662247 0.558347 Rb\n0.772197 0.046303 0.088033 Nb\n0.500000 0.054862 0.330230 Nb\n0.227803 0.046303 0.088033 Nb\n0.000000 0.240386 0.269748 Nb\n0.000000 0.180602 0.912312 Nb\n0.500000 0.317804 0.088800 Nb\n0.500000 0.255161 0.729239 Nb\n0.728441 0.546829 0.089191 Nb\n0.000000 0.560118 0.329126 Nb\n0.000000 0.439999 0.671353 Nb\n0.271559 0.546829 0.089191 Nb\n0.000000 0.819254 0.088748 Nb\n0.728476 0.452772 0.911415 Nb\n0.271524 0.452772 0.911415 Nb\n0.500000 0.746306 0.270738 Nb\n0.000000 0.757416 0.727882 Nb\n0.500000 0.681635 0.911743 Nb\n0.500000 0.946504 0.673799 Nb\n0.773121 0.952677 0.912797 Nb\n0.226879 0.952677 0.912797 Nb\n0.000000 0.111185 0.184410 O\n0.500000 0.104958 0.183918 O\n0.751552 0.134229 0.370207 O\n0.000000 0.374501 0.366778 O\n0.753650 0.355562 0.183919 O\n0.747158 0.145344 0.813924 O\n0.248448 0.134229 0.370207 O\n0.500000 0.131472 0.622802 O\n0.745083 0.371030 0.624481 O\n0.246350 0.355562 0.183919 O\n0.000000 0.607027 0.183178 O\n0.000000 0.392696 0.817818 O\n0.252842 0.145344 0.813924 O\n0.749487 0.250780 0.000153 O\n0.254917 0.371030 0.624481 O\n0.500000 0.392026 0.815894 O\n0.250513 0.250780 0.000153 O\n0.000000 0.499631 0.000323 O\n0.500000 0.607341 0.184623 O\n0.739229 0.624318 0.372054 O\n0.000000 0.624868 0.632816 O\n0.742936 0.852657 0.184970 O\n0.753727 0.645042 0.816352 O\n0.260771 0.624318 0.372054 O\n0.500000 0.870106 0.370057 O\n0.753812 0.873017 0.631698 O\n0.257064 0.852657 0.184970 O\n0.000000 0.891174 0.815724 O\n0.750040 0.748719 0.000742 O\n0.246273 0.645042 0.816352 O\n0.246188 0.873017 0.631698 O\n0.500000 0.894024 0.820196 O\n0.249960 0.748719 0.000742 O\n0.500000 0.000342 0.000301 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb",
"density": 5.256145712489206,
"density_atomic": 0.06786639153356368,
"volume": 839.8855267236413,
"volume_molar": 8.87352432318686,
"formula_full": "Rb3 Nb20 O34",
"formula_reduced": "Rb3Nb20O34",
"formula_anonymous": "A3B20C34",
"energy": -525.6081358499999,
"energy_per_atom": -9.221195365789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.25013585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1004249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.184000Z",
"spacegroup": 6
}
]
}