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{
"id": "mp-1008394",
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"structure_string": "Cl4\n1.0\n2.131814 -3.836755 0.000000\n2.131814 3.836755 0.000000\n0.000000 0.000000 8.601525\nCl\n4\ndirect\n0.597156 0.597156 0.106492 Cl\n0.402844 0.402844 0.893508 Cl\n0.902844 0.902844 0.606492 Cl\n0.097156 0.097156 0.393508 Cl\n",
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{
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"structure_string": "Ca2 Ni4 O8\n1.0\n-3.125417 3.125417 4.183285\n3.125417 -3.125417 4.183285\n3.125417 3.125417 -4.183285\nCa Ni O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.375000 0.125000 0.750000 Ni\n0.375000 0.625000 0.250000 Ni\n0.875000 0.625000 0.250000 Ni\n0.375000 0.625000 0.750000 Ni\n0.112594 0.859666 0.675603 O\n0.563010 0.887406 0.747072 O\n0.140334 0.815937 0.252928 O\n0.565937 0.813010 0.175603 O\n0.609666 0.434063 0.247072 O\n0.186990 0.362594 0.752928 O\n0.184063 0.436990 0.324397 O\n0.637406 0.390334 0.824397 O\n",
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{
"id": "mp-1100535",
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"structure_string": "Li9 Mn7 O16\n1.0\n5.101499 0.000000 0.000000\n1.619813 5.512809 0.000000\n1.757030 2.419526 10.747858\nLi Mn O\n9 7 16\ndirect\n0.515633 0.692086 0.866373 Li\n0.501526 0.829613 0.105476 Li\n0.484367 0.307914 0.133627 Li\n0.520400 0.440132 0.355307 Li\n0.509073 0.938703 0.370814 Li\n0.490927 0.061297 0.629186 Li\n0.479600 0.559868 0.644693 Li\n0.498474 0.170387 0.894524 Li\n0.000000 0.000000 0.000000 Li\n0.982270 0.879416 0.759677 Mn\n0.000000 0.500000 0.000000 Mn\n0.017730 0.120584 0.240323 Mn\n0.000851 0.247224 0.499881 Mn\n0.993245 0.373689 0.755304 Mn\n0.006755 0.626311 0.244696 Mn\n0.999149 0.752776 0.500119 Mn\n0.765501 0.710454 0.692601 O\n0.757711 0.824280 0.942016 O\n0.792113 0.353145 0.913933 O\n0.771876 0.456896 0.195765 O\n0.771211 0.955502 0.199106 O\n0.764582 0.087191 0.447436 O\n0.796303 0.588473 0.422650 O\n0.765826 0.218589 0.693462 O\n0.207887 0.646855 0.086067 O\n0.234174 0.781411 0.306538 O\n0.234499 0.289546 0.307399 O\n0.203697 0.411527 0.577350 O\n0.235418 0.912809 0.552564 O\n0.228789 0.044498 0.800894 O\n0.228124 0.543104 0.804235 O\n0.242289 0.175720 0.057984 O\n",
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"density": 3.8621366554594987,
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"formula_full": "Li9 Mn7 O16",
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"spacegroup": 2
},
{
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"structure_string": "Y3 Mg1 P3 O12\n1.0\n0.000000 0.000000 -6.295302\n-3.542038 -6.071238 0.000000\n-3.542038 6.071238 0.000000\nY Mg P O\n3 1 3 12\ndirect\n0.331448 0.000000 0.500000 Y\n0.668552 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.834857 0.000000 0.500000 P\n0.165142 0.500000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.682447 0.856128 0.309785 O\n0.012485 0.443169 0.138515 O\n0.346616 0.691633 0.551197 O\n0.682447 0.143872 0.690215 O\n0.012485 0.556831 0.861486 O\n0.346616 0.308367 0.448803 O\n0.653384 0.551197 0.691633 O\n0.317553 0.309785 0.856128 O\n0.987515 0.138515 0.443169 O\n0.653384 0.448803 0.308367 O\n0.317553 0.690215 0.143872 O\n0.987515 0.861486 0.556831 O\n",
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"elements": [
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"density_atomic": 0.0701740532445739,
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"formula_full": "Y3 Mg1 P3 O12",
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"updated_at": "2021-11-28T01:35:01.666000Z",
"spacegroup": 21
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{
"id": "mp-862739",
"created_at": "2022-09-04T14:40:18.770911Z",
"structure_string": "Pu1 Hg1 Au2\n1.0\n0.000000 3.531281 3.531281\n3.531281 0.000000 3.531281\n3.531281 3.531281 0.000000\nPu Hg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Hg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"density_atomic": 0.045418539269018184,
"volume": 88.06976323715811,
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"formula_full": "Pu1 Hg1 Au2",
"formula_reduced": "PuHgAu2",
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"energy": -20.3860842,
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{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
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"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
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{
"id": "mp-1113450",
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"structure_string": "Rb2 Tm1 Au1 Cl6\n1.0\n0.000000 5.354559 5.354559\n5.354559 0.000000 5.354559\n5.354559 5.354559 0.000000\nRb Tm Au Cl\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 Tm\n0.500000 0.500000 0.500000 Au\n0.757330 0.242670 0.242670 Cl\n0.242670 0.242670 0.757330 Cl\n0.242670 0.757330 0.757330 Cl\n0.242670 0.757330 0.242670 Cl\n0.757330 0.242670 0.757330 Cl\n0.757330 0.757330 0.242670 Cl\n",
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"formula_full": "Rb2 Tm1 Au1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1205697",
"created_at": "2022-09-04T14:40:18.848621Z",
"structure_string": "Ba2 Pu1 In1 O6\n1.0\n-4.313445 -4.313445 0.000000\n-4.313445 0.000000 -4.313445\n0.000000 -4.313445 -4.313445\nBa Pu In O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 In\n0.752971 0.752971 0.247029 O\n0.247029 0.247029 0.752971 O\n0.752971 0.247029 0.752971 O\n0.247029 0.752971 0.247029 O\n0.247029 0.752971 0.752971 O\n0.752971 0.247029 0.247029 O\n",
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"volume": 160.51025697589716,
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"formula_full": "Ba2 Pu1 In1 O6",
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"energy": -80.39896924000001,
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{
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"structure_string": "Ti3 Co2 Te1 P6 O24\n1.0\n7.451195 -4.398536 0.000000\n7.451195 4.398536 0.000000\n4.854683 0.000000 7.162366\nTi Co Te P O\n3 2 1 6 24\ndirect\n0.140331 0.140331 0.140331 Ti\n0.356921 0.356921 0.356921 Ti\n0.639921 0.639921 0.639921 Ti\n0.008336 0.008336 0.008336 Co\n0.503842 0.503842 0.503842 Co\n0.856787 0.856787 0.856787 Te\n0.960095 0.535170 0.255689 P\n0.255689 0.960095 0.535170 P\n0.535170 0.255689 0.960095 P\n0.449840 0.745397 0.046556 P\n0.745397 0.046556 0.449840 P\n0.046556 0.449840 0.745397 P\n0.484767 0.325779 0.116846 O\n0.116846 0.484767 0.325779 O\n0.261184 0.908761 0.060144 O\n0.325779 0.116846 0.484767 O\n0.601625 0.808526 0.024080 O\n0.429912 0.586008 0.237571 O\n0.908761 0.060144 0.261184 O\n0.586008 0.237571 0.429912 O\n0.000380 0.382240 0.184715 O\n0.237571 0.429912 0.586008 O\n0.952314 0.730748 0.100180 O\n0.184715 0.000380 0.382240 O\n0.808526 0.024080 0.601625 O\n0.060144 0.261184 0.908761 O\n0.767293 0.552602 0.413906 O\n0.024080 0.601625 0.808526 O\n0.413906 0.767293 0.552602 O\n0.100180 0.952314 0.730748 O\n0.552602 0.413906 0.767293 O\n0.382240 0.184715 0.000380 O\n0.689212 0.879771 0.502547 O\n0.730748 0.100180 0.952314 O\n0.879771 0.502547 0.689212 O\n0.502547 0.689212 0.879771 O\n",
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{
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"structure_string": "Mn2 Si2 As4\n1.0\n-2.912137 2.912137 5.460101\n2.912137 -2.912137 5.460101\n2.912137 2.912137 -5.460101\nMn Si As\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.102383 0.125000 0.477383 As\n0.647617 0.625000 0.522617 As\n0.875000 0.352383 0.977383 As\n0.375000 0.897617 0.022617 As\n",
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"formula_full": "Mn2 Si2 As4",
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"updated_at": "2021-11-28T01:34:55.085000Z",
"spacegroup": 122
},
{
"id": "mp-1227588",
"created_at": "2022-09-04T14:40:18.818035Z",
"structure_string": "Ca4 Mn3 Sb1 O12\n1.0\n-5.409822 -0.002981 0.068768\n-0.071325 0.006365 -5.502948\n-0.003978 -7.713707 0.009192\nCa Mn Sb O\n4 3 1 12\ndirect\n0.992907 0.958521 0.733149 Ca\n0.007095 0.041466 0.266851 Ca\n0.511375 0.449258 0.733936 Ca\n0.488617 0.550748 0.266063 Ca\n0.500009 0.000006 0.500005 Mn\n0.499997 0.000004 0.999999 Mn\n0.000005 0.500002 0.499998 Mn\n0.000003 0.500012 0.000000 Sb\n0.711358 0.710203 0.538537 O\n0.301592 0.296768 0.046996 O\n0.288639 0.289791 0.461464 O\n0.698404 0.703229 0.953003 O\n0.084876 0.523341 0.748457 O\n0.915118 0.476649 0.251541 O\n0.790793 0.212071 0.538433 O\n0.202185 0.799139 0.047329 O\n0.209207 0.787926 0.461570 O\n0.797819 0.200863 0.952668 O\n0.420459 0.023086 0.751985 O\n0.579542 0.976915 0.248016 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.619078227241305,
"density_atomic": 0.087079844870801,
"volume": 229.67427226901572,
"volume_molar": 6.915653982772885,
"formula_full": "Ca4 Mn3 Sb1 O12",
"formula_reduced": "Ca4Mn3SbO12",
"formula_anonymous": "AB3C4D12",
"energy": -149.94333559999998,
"energy_per_atom": -7.497166779999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.6953356,
"band_gap": 0.2408000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.661000Z",
"spacegroup": 2
},
{
"id": "mp-1043274",
"created_at": "2022-09-04T14:40:18.832798Z",
"structure_string": "Ca1 Cu3 Mo4 O12\n1.0\n6.260772 -0.000971 -2.223667\n-3.131962 5.425506 -2.225710\n0.001852 0.000626 6.676142\nCa Cu Mo O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000001 Ca\n0.499999 0.500000 0.000000 Cu\n0.999999 0.500001 0.499999 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.824013 0.299585 0.133728 O\n0.175988 0.700415 0.866272 O\n0.829571 0.696102 0.525122 O\n0.299356 0.475081 0.165911 O\n0.477000 0.176757 0.310462 O\n0.133590 0.829610 0.303775 O\n0.695452 0.866177 0.170722 O\n0.523000 0.823243 0.689538 O\n0.170429 0.303897 0.474878 O\n0.700644 0.524918 0.834089 O\n0.866409 0.170390 0.696225 O\n0.304548 0.133823 0.829278 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Mo",
"O"
],
"chemical_system": "Ca-Cu-Mo-O",
"density": 5.904919710161975,
"density_atomic": 0.08818755960151883,
"volume": 226.78935770953737,
"volume_molar": 6.828787174984125,
"formula_full": "Ca1 Cu3 Mo4 O12",
"formula_reduced": "CaCu3(MoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -153.72180752,
"energy_per_atom": -7.686090376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.66980752,
"band_gap": 0.0994000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.233000Z",
"spacegroup": 204
}
]
}