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{
"id": "mp-1173545",
"created_at": "2022-09-04T14:40:26.682453Z",
"structure_string": "Rb4 Mn2 V4 Cl4 O12\n1.0\n7.761102 0.000000 7.761102\n1.458237 5.220422 -1.458237\n-2.764359 0.746860 10.525461\nRb Mn V Cl O\n4 2 4 4 12\ndirect\n0.200247 0.370013 0.742577 Rb\n0.445601 0.629632 0.252291 Rb\n0.697892 0.370368 0.747709 Rb\n0.942824 0.629987 0.257423 Rb\n0.308817 0.000000 0.000000 Mn\n0.810345 0.000000 0.000000 Mn\n0.131787 0.221714 0.401700 V\n0.032101 0.817980 0.600486 V\n0.632587 0.182020 0.399514 V\n0.533487 0.778286 0.598300 V\n0.040014 0.000000 0.000000 Cl\n0.300997 0.500000 0.000000 Cl\n0.539091 0.000000 0.000000 Cl\n0.800709 0.500000 0.000000 Cl\n0.036705 0.534083 0.471854 O\n0.008897 0.062697 0.530043 O\n0.173908 0.092588 0.223877 O\n0.277215 0.227709 0.411074 O\n0.186524 0.811688 0.591940 O\n0.508559 0.465917 0.528146 O\n0.538940 0.937303 0.469957 O\n0.397785 0.907412 0.776123 O\n0.673176 0.138376 0.222464 O\n0.778464 0.188312 0.408060 O\n0.688290 0.772291 0.588926 O\n0.895641 0.861624 0.777536 O\n",
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"formula_full": "Rb4 Mn2 V4 Cl4 O12",
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"spacegroup": 45
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{
"id": "mp-753533",
"created_at": "2022-09-04T14:40:26.675763Z",
"structure_string": "Li3 V1 F8\n1.0\n2.936490 -4.401754 0.000000\n2.936490 4.401754 0.000000\n0.000000 0.000000 6.317894\nLi V F\n3 1 8\ndirect\n0.000000 0.500000 0.159937 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.840063 Li\n0.500000 0.500000 0.500000 V\n0.295154 0.704846 0.500000 F\n0.293697 0.706303 0.000000 F\n0.298289 0.268261 0.706959 F\n0.268261 0.298289 0.293041 F\n0.731739 0.701711 0.293041 F\n0.701711 0.731739 0.706959 F\n0.706303 0.293697 0.000000 F\n0.704846 0.295154 0.500000 F\n",
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"density": 2.2748819572199457,
"density_atomic": 0.07347246682506277,
"volume": 163.32648839152066,
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"formula_full": "Li3 V1 F8",
"formula_reduced": "Li3VF8",
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"updated_at": "2021-11-28T01:34:57.740000Z",
"spacegroup": 21
},
{
"id": "mp-21819",
"created_at": "2022-09-04T14:40:26.675594Z",
"structure_string": "U2 Cr30 P19\n1.0\n7.282958 -12.614453 0.000000\n7.282958 12.614453 0.000000\n0.000000 0.000000 3.440593\nU Cr P\n2 30 19\ndirect\n0.000000 0.000000 0.500000 U\n0.333333 0.666667 0.000000 U\n0.156465 0.981401 0.000000 Cr\n0.058198 0.523767 0.000000 Cr\n0.465569 0.941802 0.000000 Cr\n0.476233 0.534431 0.000000 Cr\n0.276027 0.146527 0.500000 Cr\n0.824936 0.843535 0.000000 Cr\n0.853473 0.129500 0.500000 Cr\n0.847402 0.443824 0.000000 Cr\n0.596422 0.152598 0.000000 Cr\n0.556176 0.403578 0.000000 Cr\n0.524027 0.248209 0.500000 Cr\n0.724182 0.475973 0.500000 Cr\n0.751791 0.275818 0.500000 Cr\n0.509344 0.822632 0.500000 Cr\n0.177368 0.686712 0.500000 Cr\n0.313288 0.490656 0.500000 Cr\n0.730917 0.917808 0.500000 Cr\n0.082192 0.813109 0.500000 Cr\n0.186891 0.269083 0.500000 Cr\n0.602303 0.745648 0.000000 Cr\n0.254352 0.856655 0.000000 Cr\n0.143345 0.397697 0.000000 Cr\n0.690258 0.619296 0.000000 Cr\n0.380704 0.070962 0.000000 Cr\n0.929038 0.309742 0.000000 Cr\n0.644791 0.044990 0.500000 Cr\n0.955010 0.599801 0.500000 Cr\n0.400199 0.355209 0.500000 Cr\n0.870500 0.723973 0.500000 Cr\n0.018599 0.175064 0.000000 Cr\n0.666667 0.333333 0.000000 P\n0.937902 0.423204 0.500000 P\n0.398756 0.240424 0.000000 P\n0.759576 0.158332 0.000000 P\n0.841668 0.601244 0.000000 P\n0.170569 0.521917 0.500000 P\n0.478083 0.648652 0.500000 P\n0.351348 0.829431 0.500000 P\n0.162480 0.145523 0.000000 P\n0.854477 0.016956 0.000000 P\n0.983044 0.837520 0.000000 P\n0.028402 0.284064 0.500000 P\n0.715936 0.744338 0.500000 P\n0.255662 0.971598 0.500000 P\n0.300408 0.380248 0.000000 P\n0.619752 0.920160 0.000000 P\n0.079840 0.699592 0.000000 P\n0.576796 0.514698 0.500000 P\n0.485302 0.062098 0.500000 P\n",
"nsites": 51,
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"elements": [
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],
"chemical_system": "Cr-P-U",
"density": 6.893608264904278,
"density_atomic": 0.08067345383963433,
"volume": 632.178214427012,
"volume_molar": 7.464835671931234,
"formula_full": "U2 Cr30 P19",
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"formula_anonymous": "A2B19C30",
"energy": -439.07113632,
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"updated_at": "2021-11-28T01:34:58.400000Z",
"spacegroup": 174
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.6934631754474756,
"density_atomic": 0.056437681473348905,
"volume": 779.6209704464517,
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"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
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"energy": -256.52018654,
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"spacegroup": 62
},
{
"id": "mp-567713",
"created_at": "2022-09-04T14:40:26.666188Z",
"structure_string": "Nb3 Te1 I7\n1.0\n3.867157 -6.698113 0.000000\n3.867157 6.698113 0.000000\n0.000000 0.000000 7.245336\nNb Te I\n3 1 7\ndirect\n0.264780 0.132390 0.498608 Nb\n0.867610 0.132390 0.498608 Nb\n0.867610 0.735220 0.498608 Nb\n0.000000 0.000000 0.211209 Te\n0.665158 0.832579 0.754797 I\n0.499236 0.998472 0.285507 I\n0.167421 0.832579 0.754797 I\n0.001528 0.500764 0.285507 I\n0.666667 0.333333 0.701654 I\n0.167421 0.334842 0.754797 I\n0.499236 0.500764 0.285507 I\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "I-Nb-Te",
"density": 5.727549050157333,
"density_atomic": 0.029306225358414813,
"volume": 375.3468713718714,
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"formula_full": "Nb3 Te1 I7",
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"formula_anonymous": "AB3C7",
"energy": -53.14382969,
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"updated_at": "2021-11-28T01:35:02.617000Z",
"spacegroup": 156
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{
"id": "mp-1016330",
"created_at": "2022-09-04T14:40:26.665487Z",
"structure_string": "Sr1 Mg6 W1\n1.0\n6.489602 0.000000 0.000000\n0.000000 6.489602 0.000000\n0.000000 0.000000 4.416497\nSr Mg W\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.217396 0.782604 0.000000 Mg\n0.782604 0.217396 0.000000 Mg\n0.217396 0.217396 0.000000 Mg\n0.782604 0.782604 0.000000 Mg\n0.000000 0.000000 0.500000 W\n",
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{
"id": "mp-1069712",
"created_at": "2022-09-04T14:40:26.664276Z",
"structure_string": "Ba1 Cd2 Ge2\n1.0\n-2.384968 2.384968 5.784542\n2.384968 -2.384968 5.784542\n2.384968 2.384968 -5.784542\nBa Cd Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.612172 0.612172 0.000000 Ge\n0.387828 0.387828 0.000000 Ge\n",
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{
"id": "mp-850976",
"created_at": "2022-09-04T14:40:26.663604Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.560443 0.000000 0.000000\n-0.048732 5.678268 0.000000\n-0.039851 -0.011980 15.367891\nMn O F\n12 14 10\ndirect\n0.976425 0.838842 0.409561 Mn\n0.990081 0.153276 0.243647 Mn\n0.971842 0.841697 0.078770 Mn\n0.994478 0.847845 0.739988 Mn\n0.983922 0.152411 0.572577 Mn\n0.991444 0.153202 0.910331 Mn\n0.498730 0.649815 0.586866 Mn\n0.486224 0.652430 0.925621 Mn\n0.498729 0.650788 0.254172 Mn\n0.495751 0.363302 0.094496 Mn\n0.494965 0.367016 0.425976 Mn\n0.490678 0.349812 0.757816 Mn\n0.780829 0.886213 0.300971 O\n0.777560 0.887493 0.632650 O\n0.777494 0.883809 0.969639 O\n0.763289 0.114065 0.136812 O\n0.760683 0.114197 0.467132 O\n0.779642 0.115465 0.801181 O\n0.719508 0.602861 0.147291 O\n0.720425 0.602671 0.479369 O\n0.267411 0.611379 0.032131 O\n0.275202 0.380030 0.197559 O\n0.272307 0.613804 0.361588 O\n0.272246 0.382637 0.527985 O\n0.278178 0.383914 0.866183 O\n0.281638 0.617318 0.696465 O\n0.740889 0.381968 0.320020 F\n0.744915 0.383038 0.652830 F\n0.744873 0.618887 0.821091 F\n0.738286 0.380488 0.987671 F\n0.226781 0.878882 0.182903 F\n0.225982 0.876300 0.513666 F\n0.246042 0.130442 0.356014 F\n0.244824 0.127290 0.023927 F\n0.243670 0.885332 0.847618 F\n0.244052 0.121077 0.677481 F\n",
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"volume": 397.95795434974923,
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"formula_full": "Mn12 O14 F10",
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{
"id": "mp-1033880",
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"structure_string": "Mg14 Nb1 Cd1 O16\n1.0\n8.686296 0.000000 0.000000\n0.000000 8.686296 0.000000\n0.000000 0.000000 4.349162\nMg Nb Cd O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.255739 0.500000 Mg\n0.000000 0.744261 0.500000 Mg\n0.500000 0.245635 0.500000 Mg\n0.500000 0.754365 0.500000 Mg\n0.255739 -0.000000 0.500000 Mg\n0.245635 0.500000 0.500000 Mg\n0.744261 -0.000000 0.500000 Mg\n0.754365 0.500000 0.500000 Mg\n0.250549 0.250549 -0.000000 Mg\n0.250549 0.749451 0.000000 Mg\n0.749451 0.250549 -0.000000 Mg\n0.749451 0.749451 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 -0.000000 Cd\n0.258194 -0.000000 -0.000000 O\n0.234603 0.500000 -0.000000 O\n0.741806 -0.000000 0.000000 O\n0.765397 0.500000 0.000000 O\n0.249575 0.249575 0.500000 O\n0.249575 0.750425 0.500000 O\n0.750425 0.249575 0.500000 O\n0.750425 0.750425 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258194 -0.000000 O\n0.000000 0.741806 -0.000000 O\n0.500000 0.234603 -0.000000 O\n0.500000 0.765397 -0.000000 O\n",
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"formula_full": "Mg14 Nb1 Cd1 O16",
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{
"id": "mp-1216665",
"created_at": "2022-09-04T14:40:26.661086Z",
"structure_string": "Tm6 Ga4 Ge6\n1.0\n-3.888453 3.888453 5.444596\n3.888453 -3.888453 5.444596\n3.888453 3.888453 -5.444596\nTm Ga Ge\n6 4 6\ndirect\n0.662812 0.162812 0.821339 Tm\n0.341473 0.841473 0.178661 Tm\n0.841473 0.662812 0.500000 Tm\n0.162812 0.341473 0.500000 Tm\n0.745300 0.745300 0.000000 Tm\n0.245300 0.245300 0.000000 Tm\n0.956199 0.456199 0.779316 Ga\n0.676883 0.176883 0.220684 Ga\n0.176883 0.956199 0.500000 Ga\n0.456199 0.676883 0.500000 Ga\n0.494289 0.494289 0.000000 Ge\n0.994289 0.994289 0.000000 Ge\n0.040471 0.540471 0.207898 Ge\n0.332574 0.832574 0.792102 Ge\n0.832574 0.040471 0.500000 Ge\n0.540471 0.332574 0.500000 Ge\n",
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"nelements": 3,
"elements": [
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"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Tm",
"density": 8.715618882593173,
"density_atomic": 0.048589297891665675,
"volume": 329.29061942145114,
"volume_molar": 12.393965381897303,
"formula_full": "Tm6 Ga4 Ge6",
"formula_reduced": "Tm3Ga2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -77.64311165,
"energy_per_atom": -4.852694478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64311165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.043000Z",
"spacegroup": 108
},
{
"id": "mp-866046",
"created_at": "2022-09-04T14:40:26.657250Z",
"structure_string": "Ti6 In2\n1.0\n2.963496 -5.132925 0.000000\n2.963496 5.132925 0.000000\n0.000000 0.000000 4.791019\nTi In\n6 2\ndirect\n0.164259 0.328517 0.250000 Ti\n0.671483 0.835741 0.250000 Ti\n0.164259 0.835741 0.250000 Ti\n0.835741 0.671483 0.750000 Ti\n0.328517 0.164259 0.750000 Ti\n0.835741 0.164259 0.750000 Ti\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-Ti",
"density": 5.888116333153457,
"density_atomic": 0.05488615834247339,
"volume": 145.75623876027845,
"volume_molar": 10.97205733078206,
"formula_full": "Ti6 In2",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy": -53.89181634,
"energy_per_atom": -6.7364770425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89181634,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:49.997000Z",
"spacegroup": 194
},
{
"id": "mp-866287",
"created_at": "2022-09-04T14:40:26.655605Z",
"structure_string": "Dy1 Sn1 Au2\n1.0\n0.000000 3.525345 3.525345\n3.525345 0.000000 3.525345\n3.525345 3.525345 0.000000\nDy Sn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Au"
],
"chemical_system": "Au-Dy-Sn",
"density": 12.794110159649449,
"density_atomic": 0.045648353938824264,
"volume": 87.6263798112109,
"volume_molar": 13.192459837808356,
"formula_full": "Dy1 Sn1 Au2",
"formula_reduced": "DySnAu2",
"formula_anonymous": "ABC2",
"energy": -17.94008295,
"energy_per_atom": -4.4850207375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.94008295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.346000Z",
"spacegroup": 225
}
]
}