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{
"id": "mp-1213871",
"created_at": "2022-09-04T14:39:22.585313Z",
"structure_string": "Ce2 Cu1 S2 O1\n1.0\n3.986356 0.000000 0.000000\n0.000000 3.986356 0.000000\n0.000000 0.000000 13.255799\nCe Cu S O\n2 1 2 1\ndirect\n0.500000 0.500000 0.657128 Ce\n0.500000 0.500000 0.342872 Ce\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.158827 S\n0.500000 0.500000 0.841173 S\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ca2 V4 O8\n1.0\n1.547730 -4.953207 0.000000\n1.547730 4.953207 0.000000\n0.000000 0.000000 10.111688\nCa V O\n2 4 8\ndirect\n0.614366 0.385634 0.750000 Ca\n0.385634 0.614366 0.250000 Ca\n0.132182 0.867818 0.069928 V\n0.867818 0.132182 0.930072 V\n0.132182 0.867818 0.430072 V\n0.867818 0.132182 0.569928 V\n0.768415 0.231585 0.393159 O\n0.231585 0.768415 0.606841 O\n0.231585 0.768415 0.893159 O\n0.768415 0.231585 0.106841 O\n0.066761 0.933239 0.250000 O\n0.933239 0.066761 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
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"formula_full": "Ca2 V4 O8",
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"spacegroup": 63
},
{
"id": "mp-1094314",
"created_at": "2022-09-04T14:39:22.780193Z",
"structure_string": "Sr5 Mg1\n1.0\n2.138079 -3.703262 0.000000\n2.138079 3.703262 0.000000\n0.000000 0.000000 19.126153\nSr Mg\n5 1\ndirect\n0.333333 0.666667 0.865604 Sr\n0.000000 0.000000 0.681545 Sr\n0.333333 0.666667 0.500000 Sr\n0.000000 0.000000 0.318455 Sr\n0.333333 0.666667 0.134396 Sr\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 6,
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],
"chemical_system": "Mg-Sr",
"density": 2.5351625512449414,
"density_atomic": 0.019810044102058243,
"volume": 302.87666039959026,
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"formula_full": "Sr5 Mg1",
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"spacegroup": 187
},
{
"id": "mp-1185419",
"created_at": "2022-09-04T14:39:23.135359Z",
"structure_string": "Li1 Si1 Pt2\n1.0\n0.000000 2.982699 2.982699\n2.982699 0.000000 2.982699\n2.982699 2.982699 0.000000\nLi Si Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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"Si",
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],
"chemical_system": "Li-Pt-Si",
"density": 13.303884142290432,
"density_atomic": 0.07537055440490587,
"volume": 53.07112348558817,
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"formula_full": "Li1 Si1 Pt2",
"formula_reduced": "LiSiPt2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:36.915000Z",
"spacegroup": 225
},
{
"id": "mp-1175202",
"created_at": "2022-09-04T14:39:21.575254Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.944483 0.000000 0.000000\n-1.425705 6.358398 0.000000\n-2.827346 -1.385239 5.722687\nLi Mn Co O\n7 4 1 12\ndirect\n0.751118 0.992687 0.501989 Li\n0.254225 0.332418 0.828465 Li\n0.261175 0.682256 0.165991 Li\n0.740907 0.322942 0.838627 Li\n0.249905 0.000766 0.499343 Li\n0.744184 0.669399 0.166474 Li\n0.499521 0.998054 0.998286 Li\n0.994007 0.999489 0.995476 Mn\n0.498345 0.330077 0.329825 Mn\n0.012791 0.667654 0.674594 Mn\n0.992461 0.331254 0.328332 Mn\n0.502783 0.675307 0.675820 Co\n0.109193 0.979725 0.755848 O\n0.645074 0.335465 0.111666 O\n0.646062 0.649967 0.435471 O\n0.096927 0.316818 0.083595 O\n0.655259 0.997755 0.765738 O\n0.107094 0.649927 0.422952 O\n0.351390 0.017202 0.235669 O\n0.898400 0.347875 0.579009 O\n0.900739 0.685317 0.915898 O\n0.351643 0.336836 0.552460 O\n0.887580 0.018425 0.240751 O\n0.349217 0.662386 0.897719 O\n",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.986359881322224,
"density_atomic": 0.11095565729152748,
"volume": 216.30262562405304,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.55654913,
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"updated_at": "2021-11-28T01:34:45.446000Z",
"spacegroup": 1
},
{
"id": "mp-1087505",
"created_at": "2022-09-04T14:39:22.624873Z",
"structure_string": "U1 Fe2 B6\n1.0\n-1.553165 3.042463 4.099677\n1.553165 -3.042463 4.099677\n1.553165 3.042463 -4.099677\nU Fe B\n1 2 6\ndirect\n0.500000 0.000000 0.500000 U\n0.848299 0.848299 0.000000 Fe\n0.151701 0.151701 0.000000 Fe\n0.854104 0.500000 0.354104 B\n0.145896 0.500000 0.645896 B\n0.956651 0.695939 0.260712 B\n0.043349 0.304061 0.739288 B\n0.564773 0.304061 0.260712 B\n0.435227 0.695939 0.739288 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Fe-U",
"density": 8.884030781842817,
"density_atomic": 0.11614218065155135,
"volume": 77.49122626689534,
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"formula_full": "U1 Fe2 B6",
"formula_reduced": "U(FeB3)2",
"formula_anonymous": "AB2C6",
"energy": -72.96158753,
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"updated_at": "2021-11-28T01:34:23.133000Z",
"spacegroup": 71
},
{
"id": "mp-1187288",
"created_at": "2022-09-04T14:39:22.627116Z",
"structure_string": "Sr1 Eu3\n1.0\n-2.813548 2.813548 5.841775\n2.813548 -2.813548 5.841775\n2.813548 2.813548 -5.841775\nSr Eu\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.879156629828673,
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"volume": 184.9751868280544,
"volume_molar": 27.84866530464604,
"formula_full": "Sr1 Eu3",
"formula_reduced": "SrEu3",
"formula_anonymous": "AB3",
"energy": -32.32055591,
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"energy_above_hull": null,
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"spacegroup": 139
},
{
"id": "mp-1209425",
"created_at": "2022-09-04T14:39:22.627675Z",
"structure_string": "Sm46 Cd8 Ir14\n1.0\n4.963618 -8.597239 0.000000\n4.963618 8.597239 0.000000\n0.000000 0.000000 22.314563\nSm Cd Ir\n46 8 14\ndirect\n0.206985 0.413971 0.720461 Sm\n0.206985 0.793015 0.720461 Sm\n0.793015 0.586029 0.220461 Sm\n0.586029 0.793015 0.720461 Sm\n0.793015 0.206985 0.220461 Sm\n0.413971 0.206985 0.220461 Sm\n0.792950 0.585900 0.946881 Sm\n0.792950 0.207050 0.946881 Sm\n0.207050 0.414100 0.446881 Sm\n0.414100 0.207050 0.946881 Sm\n0.207050 0.792950 0.446881 Sm\n0.585900 0.792950 0.446881 Sm\n0.208810 0.417620 0.989915 Sm\n0.208810 0.791190 0.989915 Sm\n0.791190 0.582380 0.489915 Sm\n0.582380 0.791190 0.989915 Sm\n0.791190 0.208810 0.489915 Sm\n0.417620 0.208810 0.489915 Sm\n0.872360 0.744720 0.636027 Sm\n0.872360 0.127640 0.636027 Sm\n0.127640 0.255280 0.136027 Sm\n0.255280 0.127640 0.636027 Sm\n0.127640 0.872360 0.136027 Sm\n0.744720 0.872360 0.136027 Sm\n0.459500 0.919000 0.855936 Sm\n0.459500 0.540500 0.855936 Sm\n0.540500 0.081000 0.355936 Sm\n0.081000 0.540500 0.855936 Sm\n0.540500 0.459500 0.355936 Sm\n0.919000 0.459500 0.355936 Sm\n0.000000 0.000000 0.997973 Sm\n0.000000 0.000000 0.497973 Sm\n0.460881 0.921761 0.585434 Sm\n0.460881 0.539119 0.585434 Sm\n0.539119 0.078239 0.085434 Sm\n0.078239 0.539119 0.585434 Sm\n0.539119 0.460881 0.085434 Sm\n0.921761 0.460881 0.085434 Sm\n0.797310 0.594620 0.782431 Sm\n0.797310 0.202690 0.782431 Sm\n0.202690 0.405380 0.282431 Sm\n0.405380 0.202690 0.782431 Sm\n0.202690 0.797310 0.282431 Sm\n0.594620 0.797310 0.282431 Sm\n0.666667 0.333333 0.644950 Sm\n0.333333 0.666667 0.144950 Sm\n0.000000 0.000000 0.750051 Cd\n0.000000 0.000000 0.250051 Cd\n0.107253 0.214505 0.863434 Cd\n0.107253 0.892747 0.863434 Cd\n0.892747 0.785495 0.363434 Cd\n0.785495 0.892747 0.863434 Cd\n0.892747 0.107253 0.363434 Cd\n0.214505 0.107253 0.363434 Cd\n0.520730 0.041461 0.709538 Ir\n0.520730 0.479270 0.709538 Ir\n0.479270 0.958539 0.209538 Ir\n0.958539 0.479270 0.709538 Ir\n0.479270 0.520730 0.209538 Ir\n0.041461 0.520730 0.209538 Ir\n0.666667 0.333333 0.863540 Ir\n0.333333 0.666667 0.363540 Ir\n0.143789 0.287578 0.563345 Ir\n0.143789 0.856211 0.563345 Ir\n0.856211 0.712422 0.063345 Ir\n0.712422 0.856211 0.563345 Ir\n0.856211 0.143789 0.063345 Ir\n0.287578 0.143789 0.063345 Ir\n",
"nsites": 68,
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"elements": [
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],
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"density": 9.16109495913389,
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"volume": 1904.4770029282713,
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"formula_full": "Sm46 Cd8 Ir14",
"formula_reduced": "Sm23Cd4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -379.42425225,
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{
"id": "mp-777892",
"created_at": "2022-09-04T14:39:22.633214Z",
"structure_string": "Li4 V2 Fe3 Sb3 O16\n1.0\n6.135425 0.000000 0.000000\n-2.997312 5.363294 0.000000\n-0.189652 -0.142327 9.770776\nLi V Fe Sb O\n4 2 3 3 16\ndirect\n0.326190 0.659785 0.882872 Li\n0.973205 0.987676 0.987734 Li\n0.984251 0.990535 0.503261 Li\n0.649098 0.323977 0.401269 Li\n0.349044 0.679508 0.499031 V\n0.694275 0.344803 0.975851 V\n0.664606 0.832120 0.214844 Fe\n0.834355 0.664204 0.712129 Fe\n0.833028 0.171355 0.712946 Fe\n0.169999 0.832831 0.213902 Sb\n0.170606 0.339026 0.214884 Sb\n0.342944 0.170738 0.714132 Sb\n0.180162 0.852505 0.597363 O\n0.035427 0.521869 0.337427 O\n0.314799 0.655703 0.100643 O\n0.018305 0.011871 0.317670 O\n0.016030 0.016790 0.807405 O\n0.171456 0.330518 0.600495 O\n0.468081 0.960180 0.337524 O\n0.465879 0.504900 0.339474 O\n0.317477 0.157166 0.102705 O\n0.669706 0.842588 0.595479 O\n0.505557 0.460955 0.850060 O\n0.520036 0.035063 0.839830 O\n0.653588 0.318793 0.602815 O\n0.858069 0.687057 0.100709 O\n0.957670 0.468895 0.844192 O\n0.856157 0.178890 0.101193 O\n",
"nsites": 28,
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"formula_full": "Li4 V2 Fe3 Sb3 O16",
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"updated_at": "2021-11-28T01:34:26.392000Z",
"spacegroup": 1
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{
"id": "mp-631449",
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"structure_string": "Li1 Ta1 Be1\n1.0\n0.000000 2.884742 2.884742\n2.884742 0.000000 2.884742\n2.884742 2.884742 0.000000\nLi Ta Be\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Be\n",
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{
"id": "mp-984104",
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"structure_string": "Dy2 Ir1 Au1\n1.0\n0.000000 3.513231 3.513231\n3.513231 0.000000 3.513231\n3.513231 3.513231 0.000000\nDy Ir Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-753074",
"created_at": "2022-09-04T14:39:22.949399Z",
"structure_string": "Mn8 O12 F4\n1.0\n3.164292 -3.325111 0.000000\n3.164292 3.325111 0.000000\n0.000000 0.000000 12.073293\nMn O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.989076 0.010924 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.010924 0.989076 0.750000 Mn\n0.479528 0.520472 0.624924 Mn\n0.520472 0.479528 0.124924 Mn\n0.520472 0.479528 0.375076 Mn\n0.479528 0.520472 0.875076 Mn\n0.188990 0.811010 0.624422 O\n0.188990 0.811010 0.875578 O\n0.309439 0.309439 0.000000 O\n0.318396 0.292715 0.250000 O\n0.309439 0.309439 0.500000 O\n0.292715 0.318396 0.750000 O\n0.690561 0.690561 0.000000 O\n0.707285 0.681604 0.250000 O\n0.690561 0.690561 0.500000 O\n0.681604 0.707285 0.750000 O\n0.811010 0.188990 0.124422 O\n0.811010 0.188990 0.375578 O\n0.210409 0.789591 0.131246 F\n0.210409 0.789591 0.368754 F\n0.789591 0.210409 0.631246 F\n0.789591 0.210409 0.868754 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.624144965164558,
"density_atomic": 0.09446540801977119,
"volume": 254.0612537763761,
"volume_molar": 6.374969299597577,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.11504827,
"energy_per_atom": -7.879793677916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.67904827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.505000Z",
"spacegroup": 63
}
]
}