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{
"id": "mp-1184699",
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"structure_string": "Ho2 Cu1 Ir1\n1.0\n0.000000 3.429946 3.429946\n3.429946 0.000000 3.429946\n3.429946 3.429946 0.000000\nHo Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
"id": "mp-1094626",
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"spacegroup": 38
},
{
"id": "mp-5841",
"created_at": "2022-09-04T14:39:32.055951Z",
"structure_string": "Rb1 Cu1 C2\n1.0\n4.541337 0.000000 0.000000\n0.000000 4.541337 0.000000\n0.000000 0.000000 4.944914\nRb Cu C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.626935 C\n0.000000 0.000000 0.373065 C\n",
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"formula_full": "Rb1 Cu1 C2",
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"updated_at": "2021-11-28T01:34:24.478000Z",
"spacegroup": 123
},
{
"id": "mp-755409",
"created_at": "2022-09-04T14:39:40.814022Z",
"structure_string": "Li10 Mn4 Cu6 O20\n1.0\n5.052776 -0.074758 -0.054770\n0.776594 7.981936 7.066563\n-1.680085 -2.435454 6.972921\nLi Mn Cu O\n10 4 6 20\ndirect\n0.250109 0.249885 0.250093 Li\n0.750121 0.749884 0.750083 Li\n0.761965 0.448260 0.945636 Li\n0.261965 0.948264 0.445673 Li\n0.738148 0.051628 0.554906 Li\n0.238157 0.551611 0.054891 Li\n0.259303 0.142481 0.646497 Li\n0.759269 0.642492 0.146492 Li\n0.241224 0.357197 0.853725 Li\n0.741245 0.857188 0.353724 Li\n0.264776 0.838350 0.854772 Mn\n0.235554 0.660814 0.644738 Mn\n0.764687 0.338350 0.354738 Mn\n0.735498 0.160827 0.144755 Mn\n0.250605 0.749869 0.250163 Cu\n0.755271 0.943803 0.955342 Cu\n0.746188 0.555470 0.545127 Cu\n0.750527 0.249863 0.750128 Cu\n0.255291 0.443784 0.455347 Cu\n0.246159 0.055497 0.045168 Cu\n0.048659 0.010481 0.825996 O\n0.548628 0.510470 0.325996 O\n0.449391 0.489946 0.675251 O\n0.949420 0.989964 0.175242 O\n0.008146 0.333759 0.595432 O\n0.508141 0.833708 0.095473 O\n0.490839 0.168949 0.902247 O\n0.990965 0.669007 0.402174 O\n0.963900 0.166939 0.379084 O\n0.463927 0.666934 0.879084 O\n0.536105 0.332787 0.121158 O\n0.036138 0.832776 0.621164 O\n0.952457 0.263604 0.981782 O\n0.452524 0.763591 0.481776 O\n0.549258 0.235544 0.518873 O\n0.049314 0.735555 0.018910 O\n0.009060 0.439930 0.222962 O\n0.509075 0.939931 0.722939 O\n0.488962 0.060314 0.276228 O\n0.989026 0.560297 0.776231 O\n",
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"elements": [
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"O"
],
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"density": 4.458887836535452,
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"volume": 368.8456459921376,
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"formula_full": "Li10 Mn4 Cu6 O20",
"formula_reduced": "Li5Mn2Cu3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -248.89237217,
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"updated_at": "2021-11-28T01:34:24.479000Z",
"spacegroup": 2
},
{
"id": "mp-1110725",
"created_at": "2022-09-04T14:39:36.510785Z",
"structure_string": "Rb3 Tb1 Cl6\n1.0\n0.000000 5.765891 5.765891\n5.765891 0.000000 5.765891\n5.765891 5.765891 0.000000\nRb Tb Cl\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 Tb\n0.770353 0.229647 0.229647 Cl\n0.229647 0.229647 0.770353 Cl\n0.229647 0.770353 0.770353 Cl\n0.229647 0.770353 0.229647 Cl\n0.770353 0.229647 0.770353 Cl\n0.770353 0.770353 0.229647 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7202686097768938,
"density_atomic": 0.026083791499195208,
"volume": 383.37984722460845,
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"formula_full": "Rb3 Tb1 Cl6",
"formula_reduced": "Rb3TbCl6",
"formula_anonymous": "AB3C6",
"energy": -43.13929973,
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{
"id": "mp-17559",
"created_at": "2022-09-04T14:39:39.187332Z",
"structure_string": "Y8 Ti4 O20\n1.0\n3.718580 0.000000 0.000000\n0.000000 10.447097 0.000000\n0.000000 0.000000 11.351458\nY Ti O\n8 4 20\ndirect\n0.250000 0.136270 0.444267 Y\n0.750000 0.863730 0.555733 Y\n0.250000 0.636270 0.055733 Y\n0.750000 0.363730 0.944267 Y\n0.250000 0.115420 0.776659 Y\n0.750000 0.884580 0.223341 Y\n0.250000 0.615420 0.723341 Y\n0.750000 0.384580 0.276659 Y\n0.250000 0.174170 0.119647 Ti\n0.750000 0.825830 0.880353 Ti\n0.250000 0.674170 0.380353 Ti\n0.750000 0.325830 0.619647 Ti\n0.250000 0.264041 0.616928 O\n0.750000 0.735959 0.383072 O\n0.250000 0.764041 0.883072 O\n0.750000 0.235959 0.116928 O\n0.250000 0.507373 0.345489 O\n0.750000 0.492627 0.654511 O\n0.250000 0.007373 0.154511 O\n0.750000 0.992627 0.845489 O\n0.250000 0.256798 0.270687 O\n0.750000 0.743202 0.729313 O\n0.250000 0.756798 0.229313 O\n0.750000 0.243202 0.770687 O\n0.750000 0.006114 0.394932 O\n0.250000 0.993886 0.605068 O\n0.750000 0.506114 0.105068 O\n0.250000 0.493886 0.894932 O\n0.750000 0.275803 0.457599 O\n0.250000 0.724197 0.542401 O\n0.750000 0.775803 0.042401 O\n0.250000 0.224197 0.957599 O\n",
"nsites": 32,
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],
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"formula_full": "Y8 Ti4 O20",
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},
{
"id": "mp-1293053",
"created_at": "2022-09-04T14:39:05.973342Z",
"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n6.404023 -0.007668 -0.007452\n2.895212 -6.301781 -0.014222\n0.008172 -0.013309 -8.316123\nMg Mn Si O\n4 4 4 20\ndirect\n0.250762 0.238360 0.920892 Mg\n0.750804 0.238329 0.420891 Mg\n0.251745 0.742363 0.580575 Mg\n0.751766 0.742321 0.080573 Mg\n0.750159 0.494022 0.750735 Mn\n0.249724 0.994135 0.250375 Mn\n0.250170 0.493963 0.250746 Mn\n0.749679 0.993991 0.750370 Mn\n0.249817 0.243509 0.570970 Si\n0.749821 0.243510 0.070971 Si\n0.249376 0.744186 0.929859 Si\n0.749388 0.744189 0.429861 Si\n0.250296 0.743457 0.338826 O\n0.750282 0.743468 0.838819 O\n0.250084 0.244404 0.162658 O\n0.750069 0.244416 0.662652 O\n0.133839 0.118219 0.459897 O\n0.633824 0.118244 0.959895 O\n0.368992 0.366809 0.459515 O\n0.868969 0.366827 0.959515 O\n0.363838 0.872315 0.039640 O\n0.863825 0.872343 0.539636 O\n0.131068 0.621544 0.042427 O\n0.631048 0.621566 0.542424 O\n0.431831 0.575613 0.803535 O\n0.931879 0.575601 0.303572 O\n0.069538 0.909356 0.799803 O\n0.569560 0.909325 0.299773 O\n0.068768 0.411958 0.698114 O\n0.568813 0.411952 0.198153 O\n0.430254 0.076564 0.699887 O\n0.930271 0.076540 0.199863 O\n",
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"formula_full": "Mg4 Mn4 Si4 O20",
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{
"id": "mp-1246500",
"created_at": "2022-09-04T14:39:21.994188Z",
"structure_string": "Ca6 Cu2 N6\n1.0\n7.189464 0.002747 0.000000\n-3.592358 6.222154 0.000000\n0.000000 0.000000 5.023279\nCa Cu N\n6 2 6\ndirect\n0.927388 0.642864 0.250000 Ca\n0.715202 0.073038 0.250000 Ca\n0.357016 0.284428 0.250000 Ca\n0.072612 0.357136 0.750000 Ca\n0.284798 0.926962 0.750000 Ca\n0.642984 0.715572 0.750000 Ca\n0.666388 0.333347 0.750000 Cu\n0.333612 0.666653 0.250000 Cu\n0.913559 0.609468 0.750000 N\n0.696179 0.086598 0.750000 N\n0.391118 0.304290 0.750000 N\n0.086441 0.390532 0.250000 N\n0.303821 0.913402 0.250000 N\n0.608882 0.695710 0.250000 N\n",
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],
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"density": 3.3364364710580054,
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"volume": 224.76069335933587,
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"formula_full": "Ca6 Cu2 N6",
"formula_reduced": "Ca3CuN3",
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{
"id": "mp-775268",
"created_at": "2022-09-04T14:39:16.768129Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.244915 0.000000 0.000000\n-2.609607 4.556214 0.000000\n-0.350013 -0.640687 20.992388\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.348353 0.321972 0.665911 Li\n0.320911 0.348693 0.915890 Li\n0.349106 0.321016 0.166076 Li\n0.321115 0.349125 0.416093 Li\n0.661763 0.653112 0.791543 Li\n0.650847 0.661966 0.541334 Li\n0.661809 0.651469 0.291162 Li\n0.651376 0.661804 0.041172 Li\n0.993292 0.326177 0.559138 Mn\n0.996264 0.329426 0.058453 Mn\n0.997489 0.676838 0.933366 Mn\n0.997564 0.676663 0.433709 Mn\n0.677035 0.997260 0.183475 Mn\n0.330586 0.995821 0.807560 Mn\n0.329030 0.996211 0.308477 Mn\n0.681833 0.994468 0.683802 Fe\n0.658397 0.002830 0.937007 B\n0.658524 0.002907 0.437122 B\n0.996274 0.334308 0.811436 B\n0.995625 0.334421 0.312097 B\n0.003649 0.661409 0.686852 B\n0.002591 0.658521 0.187100 B\n0.333749 0.994179 0.562906 B\n0.334394 0.995428 0.062085 B\n0.753518 0.070656 0.790287 O\n0.752670 0.069980 0.290975 O\n0.929963 0.253686 0.952094 O\n0.420796 0.033133 0.916284 O\n0.929895 0.253529 0.452267 O\n0.420764 0.033283 0.416443 O\n0.963136 0.577906 0.826795 O\n0.357688 0.267971 0.569862 O\n0.962174 0.577751 0.327361 O\n0.358862 0.269061 0.069418 O\n0.269554 0.358095 0.819064 O\n0.269174 0.358829 0.319467 O\n0.730301 0.640652 0.693732 O\n0.727753 0.629148 0.194357 O\n0.629291 0.727976 0.944223 O\n0.021923 0.414819 0.667975 O\n0.629202 0.728038 0.444467 O\n0.033500 0.420972 0.166433 O\n0.577217 0.961811 0.578379 O\n0.577887 0.962336 0.077356 O\n0.069882 0.751226 0.541452 O\n0.069918 0.752597 0.040954 O\n0.258666 0.929291 0.700658 O\n0.253494 0.930025 0.202134 O\n",
"nsites": 48,
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"elements": [
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"B",
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],
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"density": 3.1989496851961023,
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"volume": 501.6541545653943,
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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{
"id": "mp-1216036",
"created_at": "2022-09-04T14:39:27.115730Z",
"structure_string": "Zn6 Co8 Sb4 O24\n1.0\n6.230247 0.000000 0.000000\n-0.353929 8.675755 0.000000\n-2.892154 -4.308603 9.124913\nZn Co Sb O\n6 8 4 24\ndirect\n0.882468 0.799416 0.819714 Zn\n0.554822 0.454349 0.164650 Zn\n0.221894 0.141424 0.496913 Zn\n0.445178 0.545651 0.835350 Zn\n0.117532 0.200584 0.180286 Zn\n0.778106 0.858576 0.503087 Zn\n0.666653 0.170463 0.334180 Co\n0.333347 0.829537 0.665820 Co\n0.828015 0.326316 0.655091 Co\n0.500000 0.000000 0.000000 Co\n0.171985 0.673684 0.344909 Co\n0.658530 0.152485 0.823526 Co\n0.341470 0.847515 0.176474 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Sb\n0.167112 0.158143 0.826539 Sb\n0.832888 0.841857 0.173461 Sb\n0.500000 0.500000 0.500000 Sb\n0.474136 0.239103 0.978851 O\n0.143660 0.903936 0.318283 O\n0.809160 0.568726 0.652562 O\n0.324360 0.090214 0.676284 O\n0.992983 0.740562 0.010951 O\n0.658782 0.423250 0.346401 O\n0.634949 0.927415 0.832985 O\n0.295128 0.591457 0.159969 O\n0.969137 0.263141 0.496526 O\n0.168010 0.934317 0.836520 O\n0.840618 0.589883 0.156796 O\n0.502188 0.267248 0.498340 O\n0.856340 0.096064 0.681717 O\n0.525864 0.760897 0.021149 O\n0.190840 0.431274 0.347438 O\n0.007017 0.259438 0.989049 O\n0.675640 0.909786 0.323716 O\n0.341218 0.576750 0.653599 O\n0.704872 0.408543 0.840031 O\n0.365051 0.072585 0.167015 O\n0.030863 0.736859 0.503474 O\n0.159382 0.410117 0.843204 O\n0.831990 0.065683 0.163480 O\n0.497812 0.732752 0.501660 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Zn",
"density": 5.841085626859365,
"density_atomic": 0.08515458054185815,
"volume": 493.2206785911498,
"volume_molar": 7.072010362425292,
"formula_full": "Zn6 Co8 Sb4 O24",
"formula_reduced": "Zn3Co4(SbO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -270.03364349,
"energy_per_atom": -6.429372464047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.44164349,
"band_gap": 0.3470999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.00007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.489000Z",
"spacegroup": 2
},
{
"id": "mp-1226441",
"created_at": "2022-09-04T14:39:39.516233Z",
"structure_string": "Co2 Sb1 As1\n1.0\n-1.863339 -3.226897 0.000000\n-3.726677 0.000000 0.000000\n0.000000 0.000000 -5.128647\nCo Sb As\n2 1 1\ndirect\n0.999979 0.000011 0.513664 Co\n0.999979 0.000011 0.986336 Co\n0.666695 0.666653 0.250000 Sb\n0.333348 0.333326 0.750000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Co",
"Sb",
"As"
],
"chemical_system": "As-Co-Sb",
"density": 8.468887181838497,
"density_atomic": 0.06485602493561118,
"volume": 61.67507188377927,
"volume_molar": 9.285399106680927,
"formula_full": "Co2 Sb1 As1",
"formula_reduced": "Co2SbAs",
"formula_anonymous": "ABC2",
"energy": -23.90664597,
"energy_per_atom": -5.9766614925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.71464597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.490000Z",
"spacegroup": 187
}
]
}