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{
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"formula_full": "Na2 Ca6 Mg2 Fe2 Si8 O28",
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},
{
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"structure_string": "Mg3 Al9 Fe1 Si5\n1.0\n3.317240 -5.745628 0.000000\n3.317240 5.745628 0.000000\n0.000000 0.000000 7.869120\nMg Al Fe Si\n3 9 1 5\ndirect\n0.418276 0.000000 0.500000 Mg\n0.000000 0.418276 0.500000 Mg\n0.581724 0.581724 0.500000 Mg\n0.623837 0.623837 0.000000 Al\n0.000000 0.376163 0.000000 Al\n0.750669 0.000000 0.776955 Al\n0.376163 0.000000 0.000000 Al\n0.000000 0.750669 0.776955 Al\n0.750669 0.000000 0.223045 Al\n0.000000 0.750669 0.223045 Al\n0.249331 0.249331 0.776955 Al\n0.249331 0.249331 0.223045 Al\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.237901 Si\n0.666667 0.333333 0.762099 Si\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.762099 Si\n0.333333 0.666667 0.237901 Si\n",
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"elements": [
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],
"chemical_system": "Al-Fe-Mg-Si",
"density": 2.8344356653159113,
"density_atomic": 0.06000700392608643,
"volume": 299.96498445700576,
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"formula_full": "Mg3 Al9 Fe1 Si5",
"formula_reduced": "Mg3Al9FeSi5",
"formula_anonymous": "AB3C5D9",
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},
{
"id": "mp-568233",
"created_at": "2022-09-04T14:47:19.744838Z",
"structure_string": "Cd2 I4\n1.0\n14.824242 -2.167027 0.000000\n14.824242 2.167027 0.000000\n14.507463 0.000000 3.740009\nCd I\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.205628 0.205628 0.205628 I\n0.627711 0.627711 0.627711 I\n0.794372 0.794372 0.794372 I\n0.372289 0.372289 0.372289 I\n",
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"spacegroup": 166
},
{
"id": "mp-726702",
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"structure_string": "Ca2 Cl2 O2\n1.0\n1.996833 -3.458616 0.000000\n1.996833 3.458616 0.000000\n0.000000 0.000000 9.320634\nCa Cl O\n2 2 2\ndirect\n0.333333 0.666667 0.810918 Ca\n0.666667 0.333333 0.310918 Ca\n0.333333 0.666667 0.504583 Cl\n0.666667 0.333333 0.004583 Cl\n0.000000 0.000000 0.267499 O\n0.000000 0.000000 0.767499 O\n",
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"spacegroup": 186
},
{
"id": "mp-1213705",
"created_at": "2022-09-04T14:47:19.970457Z",
"structure_string": "Cs4 Na2 Ga2 P4\n1.0\n-3.270347 3.424183 8.142080\n3.270347 -3.424183 8.142080\n3.270347 3.424183 -8.142080\nCs Na Ga P\n4 2 2 4\ndirect\n0.567391 0.328057 0.239334 Cs\n0.432609 0.671943 0.760666 Cs\n0.088724 0.828057 0.260666 Cs\n0.911276 0.171943 0.739334 Cs\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.250000 0.250000 Ga\n0.000000 0.750000 0.750000 Ga\n0.277252 0.080350 0.196902 P\n0.722748 0.919650 0.803098 P\n0.883448 0.580350 0.303098 P\n0.116552 0.419650 0.696902 P\n",
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"volume": 364.70873012299705,
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"formula_anonymous": "ABC2D2",
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{
"id": "mp-765008",
"created_at": "2022-09-04T14:47:20.344211Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.747429 0.000000 0.000000\n4.853516 8.465029 0.000000\n0.118048 0.039727 14.255754\nLi V P O\n6 6 16 58\ndirect\n0.323462 0.906653 0.047861 Li\n0.908570 0.770334 0.051513 Li\n0.216257 0.082235 0.449470 Li\n0.772765 0.914800 0.566971 Li\n0.087070 0.692088 0.453100 Li\n0.972841 0.047307 0.986388 Li\n0.438319 0.996862 0.249728 V\n0.562417 0.008508 0.754650 V\n0.999350 0.430146 0.751994 V\n0.001353 0.559041 0.245726 V\n0.567095 0.435325 0.249210 V\n0.437657 0.561154 0.748463 V\n0.775397 0.304142 0.840146 P\n0.912391 0.312269 0.339767 P\n0.313188 0.770254 0.342712 P\n0.665708 0.668827 0.131539 P\n0.669800 0.670483 0.632319 P\n0.313423 0.907996 0.838382 P\n0.228000 0.089475 0.660473 P\n0.912517 0.774566 0.841680 P\n0.085863 0.218421 0.156175 P\n0.773183 0.906116 0.344673 P\n0.694188 0.085767 0.164338 P\n0.331987 0.332762 0.365684 P\n0.328608 0.337159 0.869319 P\n0.691192 0.226579 0.654911 P\n0.091549 0.681060 0.662986 P\n0.226667 0.691796 0.158470 P\n0.769453 0.226924 0.566655 O\n0.741211 0.343043 0.332796 O\n0.010770 0.203789 0.070627 O\n0.911050 0.345113 0.831386 O\n0.615192 0.459481 0.830072 O\n0.670795 0.519701 0.176320 O\n0.474002 0.617849 0.322804 O\n0.218640 0.788471 0.075843 O\n0.348296 0.736176 0.830183 O\n0.819871 0.527544 0.679428 O\n0.904972 0.474654 0.317268 O\n0.528886 0.658324 0.678744 O\n0.657648 0.682076 0.027986 O\n0.674897 0.667893 0.528315 O\n0.511275 0.815332 0.175197 O\n0.915607 0.616327 0.831078 O\n0.814757 0.675140 0.170334 O\n0.338266 0.916403 0.338867 O\n0.206064 0.997652 0.749025 O\n0.236580 0.008880 0.571366 O\n0.228216 0.983305 0.927442 O\n0.470579 0.911238 0.825811 O\n0.664154 0.823461 0.671534 O\n0.261324 0.081320 0.165142 O\n0.620625 0.898437 0.319555 O\n0.921148 0.738675 0.333430 O\n0.000306 0.202644 0.249464 O\n0.002763 0.237476 0.425218 O\n0.001971 0.762031 0.575551 O\n0.083920 0.258687 0.668572 O\n0.380266 0.097468 0.680716 O\n0.740184 0.913967 0.829922 O\n0.335410 0.180442 0.324656 O\n0.534561 0.084105 0.175972 O\n0.791720 0.993982 0.083067 O\n0.762506 0.976214 0.437563 O\n0.788194 0.010043 0.261434 O\n0.658638 0.084316 0.663682 O\n0.184071 0.332077 0.825510 O\n0.083874 0.379608 0.170796 O\n0.480846 0.186709 0.825372 O\n0.331962 0.331999 0.973046 O\n0.321292 0.339235 0.469077 O\n0.475824 0.338048 0.320215 O\n0.096598 0.522787 0.679458 O\n0.181704 0.479580 0.319756 O\n0.657014 0.258985 0.167332 O\n0.796963 0.202483 0.747003 O\n0.794394 0.208263 0.924657 O\n0.530734 0.380485 0.676290 O\n0.330804 0.481670 0.822674 O\n0.385053 0.534547 0.172231 O\n0.086206 0.657174 0.160720 O\n0.981651 0.793249 0.930397 O\n0.003005 0.793762 0.751551 O\n0.260864 0.655300 0.664933 O\n0.231155 0.763455 0.428649 O\n0.204265 0.792471 0.252553 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
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"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
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{
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"structure_string": "Mn1 Cu2 Sn1 Te4\n1.0\n-3.098468 3.098468 6.191567\n3.098468 -3.098468 6.191567\n3.098468 3.098468 -6.191567\nMn Cu Sn Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.897651 0.378008 0.000000 Te\n0.378008 0.897651 0.000000 Te\n0.621992 0.621992 0.519643 Te\n0.102349 0.102349 0.480357 Te\n",
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{
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{
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"created_at": "2022-09-04T14:47:20.379358Z",
"structure_string": "Pu1 Pt4\n1.0\n2.699268 -4.246596 0.000000\n2.699268 4.246596 0.000000\n0.000000 0.000000 4.370411\nPu Pt\n1 4\ndirect\n0.000000 0.000000 0.000000 Pu\n0.658558 0.341442 0.000000 Pt\n0.341442 0.658558 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
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"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.97666210932208,
"density_atomic": 0.049903473514855766,
"volume": 100.19342638567133,
"volume_molar": 12.067578338424218,
"formula_full": "Pu1 Pt4",
"formula_reduced": "PuPt4",
"formula_anonymous": "AB4",
"energy": -40.560550160000005,
"energy_per_atom": -8.112110032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.560550160000005,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.53312,
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"updated_at": "2021-11-28T01:38:05.832000Z",
"spacegroup": 65
},
{
"id": "mp-1223406",
"created_at": "2022-09-04T14:47:19.697156Z",
"structure_string": "K1 Rb1 Ti4 P6 O24\n1.0\n8.239994 -4.227579 0.000000\n8.239994 4.227579 0.000000\n6.071009 0.000000 6.993767\nK Rb Ti P O\n1 1 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Rb\n0.650337 0.650337 0.650337 Ti\n0.150172 0.150172 0.150172 Ti\n0.349663 0.349663 0.349663 Ti\n0.849828 0.849828 0.849828 Ti\n0.468738 0.750139 0.030897 P\n0.750139 0.030897 0.468738 P\n0.030897 0.468738 0.750139 P\n0.249861 0.969103 0.531262 P\n0.969103 0.531262 0.249861 P\n0.531262 0.249861 0.969103 P\n0.012145 0.649858 0.742740 O\n0.649858 0.742740 0.012145 O\n0.742740 0.012145 0.649858 O\n0.150369 0.512134 0.242384 O\n0.512134 0.242384 0.150369 O\n0.242384 0.150369 0.512134 O\n0.987855 0.350142 0.257260 O\n0.350142 0.257260 0.987855 O\n0.257260 0.987855 0.350142 O\n0.849631 0.487866 0.757616 O\n0.487866 0.757616 0.849631 O\n0.757616 0.849631 0.487866 O\n0.200187 0.430311 0.568516 O\n0.430311 0.568516 0.200187 O\n0.568516 0.200187 0.430311 O\n0.930687 0.701479 0.068567 O\n0.701479 0.068567 0.930687 O\n0.068567 0.930687 0.701479 O\n0.799813 0.569689 0.431484 O\n0.569689 0.431484 0.799813 O\n0.431484 0.799813 0.569689 O\n0.069313 0.298521 0.931433 O\n0.298521 0.931433 0.069313 O\n0.931433 0.069313 0.298521 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Rb-Ti",
"density": 3.0189472229942496,
"density_atomic": 0.07388269321011903,
"volume": 487.25890240110266,
"volume_molar": 8.150949157840394,
"formula_full": "K1 Rb1 Ti4 P6 O24",
"formula_reduced": "KRbTi4(PO4)6",
"formula_anonymous": "ABC4D6E24",
"energy": -293.93693062,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.44893062,
"band_gap": 2.5755,
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"is_magnetic": false,
"total_magnetization": 0.0004027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.791000Z",
"spacegroup": 148
},
{
"id": "mp-1205648",
"created_at": "2022-09-04T14:47:19.734892Z",
"structure_string": "Rb4 Ni2 As4\n1.0\n3.538900 -7.140363 0.000000\n3.538900 7.140363 0.000000\n0.000000 0.000000 6.042481\nRb Ni As\n4 2 4\ndirect\n0.792984 0.207016 0.250000 Rb\n0.207016 0.792984 0.750000 Rb\n0.411639 0.588361 0.250000 Rb\n0.588361 0.411639 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.922592 0.731067 0.250000 As\n0.077408 0.268933 0.750000 As\n0.268933 0.077408 0.250000 As\n0.731067 0.922592 0.750000 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ni",
"As"
],
"chemical_system": "As-Ni-Rb",
"density": 4.1269118015109205,
"density_atomic": 0.032746593533587644,
"volume": 305.3752748279959,
"volume_molar": 18.390128896378762,
"formula_full": "Rb4 Ni2 As4",
"formula_reduced": "Rb2NiAs2",
"formula_anonymous": "AB2C2",
"energy": -38.08825912,
"energy_per_atom": -3.8088259119999996,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -38.08825912,
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"total_magnetization": 0.0006117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.171000Z",
"spacegroup": 63
}
]
}