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{
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{
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"formula_full": "Zn6 H6 C24 O18",
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{
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"structure_string": "La2 Si3\n1.0\n-2.000108 2.161624 7.211596\n2.000108 -2.161624 7.211596\n2.000108 2.161624 -7.211596\nLa Si\n2 3\ndirect\n0.625770 0.625770 0.000000 La\n0.875515 0.375515 0.500000 La\n0.460134 0.960134 0.500000 Si\n0.205090 0.205090 0.000000 Si\n0.297492 0.797492 0.500000 Si\n",
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{
"id": "mp-504601",
"created_at": "2022-09-04T14:44:23.997991Z",
"structure_string": "Cs16 Zn8 O16\n1.0\n6.727137 0.000000 0.000000\n0.000000 10.030862 0.000000\n0.000000 7.597370 14.786249\nCs Zn O\n16 8 16\ndirect\n0.174941 0.146545 0.523545 Cs\n0.137677 0.925491 0.838648 Cs\n0.077027 0.571548 0.379072 Cs\n0.577027 0.428452 0.120928 Cs\n0.362323 0.925491 0.338648 Cs\n0.825059 0.853455 0.476455 Cs\n0.325059 0.146545 0.023545 Cs\n0.637677 0.074509 0.661352 Cs\n0.910449 0.676328 0.741775 Cs\n0.922973 0.428452 0.620928 Cs\n0.410449 0.323672 0.758225 Cs\n0.862323 0.074509 0.161352 Cs\n0.422973 0.571548 0.879072 Cs\n0.674941 0.853455 0.976455 Cs\n0.089551 0.323672 0.258225 Cs\n0.589551 0.676328 0.241775 Cs\n0.134679 0.754966 0.127685 Zn\n0.865321 0.245034 0.872315 Zn\n0.444557 0.585424 0.540150 Zn\n0.634679 0.245034 0.372315 Zn\n0.944557 0.414576 0.959850 Zn\n0.555443 0.414576 0.459850 Zn\n0.055443 0.585424 0.040150 Zn\n0.365321 0.754966 0.627685 Zn\n0.694379 0.141193 0.306211 O\n0.880430 0.630119 0.931148 O\n0.722306 0.270788 0.968547 O\n0.913554 0.618749 0.139869 O\n0.277694 0.729212 0.031453 O\n0.194379 0.858807 0.193789 O\n0.805621 0.141193 0.806211 O\n0.222306 0.729212 0.531453 O\n0.305621 0.858807 0.693789 O\n0.619570 0.630119 0.431148 O\n0.380430 0.369881 0.568852 O\n0.586446 0.618749 0.639869 O\n0.777694 0.270788 0.468547 O\n0.119570 0.369881 0.068852 O\n0.086446 0.381251 0.860131 O\n0.413554 0.381251 0.360131 O\n",
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{
"id": "mp-1026586",
"created_at": "2022-09-04T14:42:42.597875Z",
"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.572488 -0.081399 0.000000\n-3.356738 5.814040 0.000000\n0.000000 0.000000 10.519720\nCs Hf Mg\n1 1 14\ndirect\n0.164219 0.332109 0.125000 Cs\n0.191421 0.845710 0.125000 Hf\n0.169491 0.334745 0.625000 Mg\n0.164687 0.832343 0.625000 Mg\n0.666626 0.334444 0.125000 Mg\n0.667736 0.338887 0.625000 Mg\n0.666626 0.832182 0.125000 Mg\n0.667736 0.828848 0.625000 Mg\n0.334105 0.151342 0.386349 Mg\n0.334105 0.151342 0.863651 Mg\n0.334105 0.682763 0.386349 Mg\n0.334105 0.682763 0.863651 Mg\n0.814173 0.157087 0.392453 Mg\n0.814173 0.157087 0.857547 Mg\n0.838346 0.669174 0.369158 Mg\n0.838346 0.669174 0.880842 Mg\n",
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{
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"created_at": "2022-09-04T14:41:51.318344Z",
"structure_string": "Cu2 As2 Se4\n1.0\n-2.896925 2.896925 5.944842\n2.896925 -2.896925 5.944842\n2.896925 2.896925 -5.944842\nCu As Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.875000 0.405802 0.030802 Se\n0.155802 0.125000 0.530802 Se\n0.375000 0.844198 0.969198 Se\n0.594198 0.625000 0.469198 Se\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:39.034318Z",
"structure_string": "Pr8 Se6 N4\n1.0\n5.156387 6.640560 0.000000\n-5.156387 6.640560 0.000000\n0.000000 0.025797 6.556759\nPr Se N\n8 6 4\ndirect\n0.585259 0.744308 0.572158 Pr\n0.255692 0.414741 0.927842 Pr\n0.414741 0.255692 0.427842 Pr\n0.744308 0.585259 0.072158 Pr\n0.943129 0.309861 0.530097 Pr\n0.690139 0.056871 0.969903 Pr\n0.056871 0.690139 0.469903 Pr\n0.309861 0.943129 0.030097 Pr\n0.984312 0.247063 0.035134 Se\n0.402734 0.597266 0.250000 Se\n0.752937 0.015688 0.464866 Se\n0.015688 0.752937 0.964866 Se\n0.597266 0.402734 0.750000 Se\n0.247063 0.984312 0.535134 Se\n0.829540 0.581401 0.414785 N\n0.581401 0.829540 0.914785 N\n0.170460 0.418599 0.585215 N\n0.418599 0.170460 0.085215 N\n",
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{
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"structure_string": "Li1 Tm2 In1\n1.0\n0.000000 3.681374 3.681374\n3.681374 0.000000 3.681374\n3.681374 3.681374 0.000000\nLi Tm In\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.000000 0.000000 0.000000 In\n",
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"updated_at": "2021-11-28T01:35:19.887000Z",
"spacegroup": 225
},
{
"id": "mp-1181359",
"created_at": "2022-09-04T14:44:08.446736Z",
"structure_string": "Mg2 Cd4 Cl12 O24\n1.0\n0.000000 8.940746 15.049023\n3.893517 0.000000 15.049023\n3.893517 8.940746 0.000000\nMg Cd Cl O\n2 4 12 24\ndirect\n0.228388 0.271612 0.271612 Mg\n0.978388 0.021612 0.021612 Mg\n0.426073 0.097908 0.478279 Cd\n0.997741 0.478279 0.097908 Cd\n0.152092 0.823927 0.252259 Cd\n0.771721 0.252259 0.823927 Cd\n0.109550 0.325087 0.802038 Cl\n0.763325 0.802038 0.325087 Cl\n0.924913 0.140450 0.486675 Cl\n0.447962 0.486675 0.140450 Cl\n0.456584 0.917147 0.317590 Cl\n0.308678 0.317590 0.917147 Cl\n0.332853 0.793416 0.941322 Cl\n0.932410 0.941322 0.793416 Cl\n0.326056 0.329249 0.403446 Cl\n0.941249 0.403446 0.329249 Cl\n0.920751 0.923944 0.308751 Cl\n0.846554 0.308751 0.923944 Cl\n0.487814 0.862616 0.682981 O\n0.966589 0.682981 0.862616 O\n0.387384 0.762186 0.283411 O\n0.567019 0.283411 0.762186 O\n0.174960 0.422470 0.403711 O\n0.998860 0.403711 0.422470 O\n0.827530 0.075040 0.251140 O\n0.846289 0.251140 0.075040 O\n0.439936 0.036590 0.256296 O\n0.267179 0.256296 0.036590 O\n0.213410 0.810064 0.982821 O\n0.993704 0.982821 0.810064 O\n0.755493 0.650161 0.835440 O\n0.758907 0.835440 0.650161 O\n0.599839 0.494507 0.491093 O\n0.414560 0.491093 0.494507 O\n0.360418 0.974266 0.860273 O\n0.805043 0.860273 0.974266 O\n0.275734 0.889582 0.444957 O\n0.389727 0.444957 0.889582 O\n0.614047 0.729906 0.921074 O\n0.734973 0.921074 0.729906 O\n0.520094 0.635953 0.515027 O\n0.328926 0.515027 0.635953 O\n",
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],
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"volume": 1047.741470375282,
"volume_molar": 15.022968130212663,
"formula_full": "Mg2 Cd4 Cl12 O24",
"formula_reduced": "MgCd2(ClO2)6",
"formula_anonymous": "AB2C6D12",
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"energy_per_atom": -3.9827105219047616,
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"updated_at": "2021-11-28T01:36:34.643000Z",
"spacegroup": 43
},
{
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"created_at": "2022-09-04T14:48:06.935171Z",
"structure_string": "As8 S16\n1.0\n10.390956 0.000000 0.000000\n0.000000 7.366164 0.000000\n0.000000 2.287361 7.822372\nAs S\n8 16\ndirect\n0.533104 0.403567 0.032766 As\n0.033104 0.596433 0.967234 As\n0.535859 0.263826 0.564590 As\n0.035859 0.736174 0.435410 As\n0.320108 0.112139 0.343448 As\n0.820108 0.887861 0.656552 As\n0.831514 0.039494 0.124003 As\n0.331514 0.960506 0.875997 As\n0.035479 0.365202 0.819764 S\n0.535479 0.634798 0.180236 S\n0.826956 0.272087 0.272611 S\n0.326956 0.727913 0.727389 S\n0.858074 0.236716 0.846093 S\n0.358074 0.763284 0.153907 S\n0.003859 0.402214 0.249021 S\n0.503859 0.597786 0.750979 S\n0.535972 0.059528 0.389689 S\n0.035972 0.940472 0.610311 S\n0.323554 0.314079 0.067930 S\n0.823554 0.685921 0.932070 S\n0.540053 0.049536 0.837530 S\n0.040053 0.950464 0.162470 S\n0.320364 0.312214 0.520908 S\n0.820364 0.687786 0.479092 S\n",
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"elements": [
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],
"chemical_system": "As-S",
"density": 3.085174406530445,
"density_atomic": 0.04008444610136762,
"volume": 598.7359770247931,
"volume_molar": 15.023634715497625,
"formula_full": "As8 S16",
"formula_reduced": "AsS2",
"formula_anonymous": "AB2",
"energy": -113.13968283,
"energy_per_atom": -4.71415345125,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -105.09168283,
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"updated_at": "2021-11-28T01:38:28.306000Z",
"spacegroup": 4
}
]
}