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{
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{
"id": "mp-1187944",
"created_at": "2022-09-04T14:47:34.655370Z",
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{
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"volume": 730.4497422194108,
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"formula_full": "Cs4 Cd6 Te8",
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"spacegroup": 72
},
{
"id": "mp-1114159",
"created_at": "2022-09-04T14:39:11.142612Z",
"structure_string": "Rb3 As1 I6\n1.0\n0.000000 6.347934 6.347934\n6.347934 0.000000 6.347934\n6.347934 6.347934 0.000000\nRb As I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.773413 0.226587 0.226587 I\n0.226587 0.226587 0.773413 I\n0.226587 0.773413 0.773413 I\n0.226587 0.773413 0.226587 I\n0.773413 0.226587 0.773413 I\n0.773413 0.773413 0.226587 I\n",
"nsites": 10,
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"formula_full": "Rb3 As1 I6",
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"updated_at": "2021-11-28T01:34:36.335000Z",
"spacegroup": 225
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{
"id": "mp-1021906",
"created_at": "2022-09-04T14:40:35.119768Z",
"structure_string": "Mg12 Ni2 C2\n1.0\n3.668770 0.000000 0.000000\n0.000000 7.501604 0.000000\n0.000000 0.000000 10.470646\nMg Ni C\n12 2 2\ndirect\n0.000000 0.678261 0.108936 Mg\n0.000000 0.321739 0.108936 Mg\n0.000000 0.500000 0.848110 Mg\n0.500000 0.817661 0.840778 Mg\n0.500000 0.182339 0.840778 Mg\n0.500000 0.500000 0.626174 Mg\n0.000000 0.178261 0.608936 Mg\n0.000000 0.821739 0.608936 Mg\n0.000000 0.000000 0.348110 Mg\n0.500000 0.317661 0.340778 Mg\n0.500000 0.682339 0.340778 Mg\n0.500000 0.000000 0.126174 Mg\n0.000000 0.500000 0.466734 Ni\n0.000000 0.000000 0.966734 Ni\n0.500000 0.500000 0.159556 C\n0.500000 0.000000 0.659556 C\n",
"nsites": 16,
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"elements": [
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"density": 2.4954983943184477,
"density_atomic": 0.05552286721447797,
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"formula_full": "Mg12 Ni2 C2",
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"updated_at": "2021-11-28T01:34:54.132000Z",
"spacegroup": 38
},
{
"id": "mp-1187187",
"created_at": "2022-09-04T14:45:14.024376Z",
"structure_string": "Sr1 Lu1\n1.0\n1.881917 -3.259577 0.000000\n1.881917 3.259577 0.000000\n0.000000 0.000000 6.276966\nSr Lu\n1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.000000 0.000000 0.500000 Lu\n",
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"density": 5.6621430452187305,
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"formula_full": "Sr1 Lu1",
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"updated_at": "2021-11-28T01:36:58.323000Z",
"spacegroup": 187
},
{
"id": "mp-1111797",
"created_at": "2022-09-04T14:47:14.847696Z",
"structure_string": "Rb2 Al1 Au1 I6\n1.0\n0.000000 5.823612 5.823612\n5.823612 0.000000 5.823612\n5.823612 5.823612 0.000000\nRb Al Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.757344 0.242656 0.242656 I\n0.242656 0.242656 0.757344 I\n0.242656 0.757344 0.757344 I\n0.242656 0.757344 0.242656 I\n0.757344 0.242656 0.757344 I\n0.757344 0.757344 0.242656 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-Au-I-Rb",
"density": 4.86089550035493,
"density_atomic": 0.025315861296932238,
"volume": 395.00927433236467,
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"formula_full": "Rb2 Al1 Au1 I6",
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"formula_anonymous": "ABC2D6",
"energy": -28.08435218,
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"spacegroup": 225
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{
"id": "mp-642281",
"created_at": "2022-09-04T14:40:57.424313Z",
"structure_string": "Sr21 In8 Pb7\n1.0\n0.000000 8.849502 8.849502\n8.849502 0.000000 8.849502\n8.849502 8.849502 0.000000\nSr In Pb\n21 8 7\ndirect\n0.116948 0.627684 0.627684 Sr\n0.000000 0.682171 0.000000 Sr\n0.317829 0.682171 0.000000 Sr\n0.627684 0.627684 0.627684 Sr\n0.372316 0.372316 0.372316 Sr\n0.000000 0.000000 0.317829 Sr\n0.883052 0.372316 0.372316 Sr\n0.682171 0.317829 0.000000 Sr\n0.317829 0.000000 0.682171 Sr\n0.682171 0.000000 0.000000 Sr\n0.000000 0.682171 0.317829 Sr\n0.372316 0.372316 0.883052 Sr\n0.372316 0.883052 0.372316 Sr\n0.317829 0.000000 0.000000 Sr\n0.000000 0.317829 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.627684 0.116948 0.627684 Sr\n0.000000 0.317829 0.682171 Sr\n0.682171 0.000000 0.317829 Sr\n0.627684 0.627684 0.116948 Sr\n0.000000 0.000000 0.682171 Sr\n0.810936 0.567192 0.810936 In\n0.810936 0.810936 0.810936 In\n0.189064 0.189064 0.432808 In\n0.810936 0.810936 0.567192 In\n0.189064 0.189064 0.189064 In\n0.432808 0.189064 0.189064 In\n0.567192 0.810936 0.810936 In\n0.189064 0.432808 0.189064 In\n0.712660 0.712660 0.287340 Pb\n0.712660 0.287340 0.712660 Pb\n0.287340 0.712660 0.287340 Pb\n0.287340 0.712660 0.712660 Pb\n0.287340 0.287340 0.712660 Pb\n0.712660 0.287340 0.287340 Pb\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 1386.074235538765,
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"formula_full": "Sr21 In8 Pb7",
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"energy": -101.09926963,
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{
"id": "mp-1022543",
"created_at": "2022-09-04T14:46:03.597413Z",
"structure_string": "Mg12 Zr2 Sn2\n1.0\n4.986984 0.000000 0.000000\n0.000000 6.540985 0.000000\n0.000000 0.000000 11.102612\nMg Zr Sn\n12 2 2\ndirect\n0.000000 0.245620 0.081169 Mg\n0.000000 0.754380 0.081169 Mg\n0.000000 0.500000 0.834566 Mg\n0.500000 0.251673 0.916992 Mg\n0.500000 0.748327 0.916992 Mg\n0.500000 0.500000 0.666982 Mg\n0.000000 0.745620 0.581169 Mg\n0.000000 0.254380 0.581169 Mg\n0.000000 0.000000 0.334566 Mg\n0.500000 0.751673 0.416992 Mg\n0.500000 0.248327 0.416992 Mg\n0.500000 0.000000 0.166982 Mg\n0.000000 0.500000 0.331240 Zr\n0.000000 0.000000 0.831240 Zr\n0.500000 0.500000 0.170889 Sn\n0.500000 0.000000 0.670889 Sn\n",
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"volume": 362.16484457061654,
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"formula_full": "Mg12 Zr2 Sn2",
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{
"id": "mp-1190557",
"created_at": "2022-09-04T14:40:05.098776Z",
"structure_string": "Hg8 Bi2 S4 Cl10\n1.0\n8.290289 0.000000 0.000000\n0.000000 10.690111 0.000000\n-3.556759 0.000000 8.301010\nHg Bi S Cl\n8 2 4 10\ndirect\n0.924349 0.182464 0.328852 Hg\n0.075651 0.682464 0.671148 Hg\n0.948952 0.668084 0.355429 Hg\n0.051048 0.168084 0.644571 Hg\n0.497449 0.180591 0.984772 Hg\n0.502551 0.680591 0.015228 Hg\n0.805137 0.432051 0.019853 Hg\n0.194863 0.932051 0.980147 Hg\n0.503006 0.431087 0.509849 Bi\n0.496994 0.931087 0.490151 Bi\n0.802563 0.204337 0.029056 S\n0.197437 0.704337 0.970944 S\n0.194041 0.157488 0.944499 S\n0.805959 0.657488 0.055501 S\n0.837796 0.923621 0.689949 Cl\n0.162204 0.423621 0.310051 Cl\n0.855851 0.436787 0.712832 Cl\n0.144149 0.936787 0.287168 Cl\n0.402561 0.453920 0.768957 Cl\n0.597439 0.953920 0.231043 Cl\n0.593194 0.397954 0.259978 Cl\n0.406806 0.897954 0.740022 Cl\n0.499014 0.185217 0.567851 Cl\n0.500986 0.685217 0.432149 Cl\n",
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{
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"structure_string": "Mg12 Zr2 B2\n1.0\n4.700222 0.000000 0.000000\n0.000000 6.319625 0.000000\n0.000000 0.000000 11.016037\nMg Zr B\n12 2 2\ndirect\n0.000000 0.744082 0.077660 Mg\n0.000000 0.255918 0.077660 Mg\n0.000000 0.000000 0.330546 Mg\n0.500000 0.254452 0.408154 Mg\n0.500000 0.745548 0.408154 Mg\n0.500000 0.000000 0.167377 Mg\n0.000000 0.244082 0.577660 Mg\n0.000000 0.755918 0.577660 Mg\n0.000000 0.500000 0.830546 Mg\n0.500000 0.754452 0.908154 Mg\n0.500000 0.245548 0.908154 Mg\n0.500000 0.500000 0.667377 Mg\n0.000000 0.500000 0.312286 Zr\n0.000000 0.000000 0.812286 Zr\n0.500000 0.500000 0.218163 B\n0.500000 0.000000 0.718163 B\n",
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"volume": 327.21640230625496,
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{
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"structure_string": "K4 Zn10 As8\n1.0\n3.586228 -5.864327 0.000000\n3.586228 5.864327 0.000000\n0.000000 0.000000 11.773237\nK Zn As\n4 10 8\ndirect\n0.214160 0.785840 0.500000 K\n0.214160 0.785840 0.000000 K\n0.785840 0.214160 0.500000 K\n0.785840 0.214160 0.000000 K\n0.529083 0.243052 0.250000 Zn\n0.756948 0.470917 0.750000 Zn\n0.470917 0.756948 0.750000 Zn\n0.243052 0.529083 0.250000 Zn\n0.652252 0.652252 0.391405 Zn\n0.347748 0.347748 0.608595 Zn\n0.652252 0.652252 0.108595 Zn\n0.347748 0.347748 0.891405 Zn\n0.007047 0.007047 0.250000 Zn\n0.992953 0.992953 0.750000 Zn\n0.600112 0.915524 0.250000 As\n0.084476 0.399888 0.750000 As\n0.399888 0.084476 0.750000 As\n0.915524 0.600112 0.250000 As\n0.276597 0.276597 0.401438 As\n0.723403 0.723403 0.598562 As\n0.276597 0.276597 0.098562 As\n0.723403 0.723403 0.901438 As\n",
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{
"id": "mp-867252",
"created_at": "2022-09-04T14:42:55.147158Z",
"structure_string": "Li1 Zn2 Ni1\n1.0\n0.000000 2.937950 2.937950\n2.937950 0.000000 2.937950\n2.937950 2.937950 0.000000\nLi Zn Ni\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ni"
],
"chemical_system": "Li-Ni-Zn",
"density": 6.43195858595881,
"density_atomic": 0.07886726755289365,
"volume": 50.718125834869745,
"volume_molar": 7.635792321524453,
"formula_full": "Li1 Zn2 Ni1",
"formula_reduced": "LiZn2Ni",
"formula_anonymous": "ABC2",
"energy": -11.23210878,
"energy_per_atom": -2.808027195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.23210878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.136000Z",
"spacegroup": 225
}
]
}