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{
"id": "mp-754708",
"created_at": "2022-09-04T14:44:07.603061Z",
"structure_string": "Li3 V5 Cr2 O12\n1.0\n4.561697 2.560774 0.000000\n-4.561697 2.560774 0.000000\n0.000000 2.057225 9.738821\nLi V Cr O\n3 5 2 12\ndirect\n0.681423 0.841621 0.237218 Li\n0.158379 0.318577 0.762782 Li\n0.077857 0.922143 0.000000 Li\n0.000477 0.515888 0.236142 V\n0.917551 0.082449 0.500000 V\n0.431769 0.568231 0.000000 V\n0.484112 0.999523 0.763858 V\n0.575936 0.424064 0.500000 V\n0.751836 0.248164 0.000000 Cr\n0.242804 0.757196 0.500000 Cr\n0.775433 0.979272 0.880231 O\n0.856506 0.359052 0.612929 O\n0.522085 0.725467 0.612765 O\n0.387539 0.837581 0.117199 O\n0.731716 0.539877 0.117063 O\n0.952083 0.782095 0.386850 O\n0.020728 0.224567 0.119769 O\n0.640948 0.143494 0.387071 O\n0.274533 0.477915 0.387235 O\n0.162419 0.612461 0.882801 O\n0.460123 0.268284 0.882937 O\n0.217905 0.047917 0.613150 O\n",
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"formula_full": "Li3 V5 Cr2 O12",
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"spacegroup": 5
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{
"id": "mp-754709",
"created_at": "2022-09-04T14:45:23.768288Z",
"structure_string": "Li1 Ti1 V3 O8\n1.0\n-0.036755 3.040608 -4.982197\n-1.671176 2.539515 4.968746\n3.681462 4.119181 2.547226\nLi Ti V O\n1 1 3 8\ndirect\n0.499989 0.499994 0.500002 Li\n0.000007 0.999992 0.000016 Ti\n0.999995 0.500002 0.999999 V\n0.500024 0.500023 0.999992 V\n0.500013 0.000010 0.999995 V\n0.763869 0.533231 0.204580 O\n0.272922 0.534335 0.205204 O\n0.764041 0.026799 0.204090 O\n0.273955 0.039372 0.196510 O\n0.726042 0.960623 0.803490 O\n0.235947 0.973191 0.795916 O\n0.727077 0.465663 0.794787 O\n0.236120 0.466764 0.795419 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.7166369531763515,
"density_atomic": 0.08669351236996942,
"volume": 149.9535506708019,
"volume_molar": 6.946472227702781,
"formula_full": "Li1 Ti1 V3 O8",
"formula_reduced": "LiTiV3O8",
"formula_anonymous": "ABC3D8",
"energy": -110.41791923000002,
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"updated_at": "2021-11-28T01:37:07.160000Z",
"spacegroup": 12
},
{
"id": "mp-754710",
"created_at": "2022-09-04T14:40:56.917808Z",
"structure_string": "Sr2 Ca1 I6\n1.0\n4.075578 -7.059108 0.000000\n4.075578 7.059108 0.000000\n0.000000 0.000000 7.189896\nSr Ca I\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.671051 0.757836 I\n0.000000 0.328949 0.242164 I\n0.328949 0.328949 0.757836 I\n0.671051 0.671051 0.242164 I\n0.328949 0.000000 0.242164 I\n0.671051 0.000000 0.757836 I\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 3.9204739672024225,
"density_atomic": 0.02175458834387352,
"volume": 413.70582875380217,
"volume_molar": 27.682163710976138,
"formula_full": "Sr2 Ca1 I6",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy": -31.62733585,
"energy_per_atom": -3.514148427777778,
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"energy_uncorrected": -29.35333585,
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"updated_at": "2021-11-28T01:34:59.314000Z",
"spacegroup": 162
},
{
"id": "mp-754711",
"created_at": "2022-09-04T14:43:07.263655Z",
"structure_string": "Nb4 Pb4 O14\n1.0\n0.000000 5.433732 5.433732\n5.433732 0.000000 5.433732\n5.433732 5.433732 0.000000\nNb Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.625000 0.125000 0.125000 Nb\n0.125000 0.125000 0.125000 Nb\n0.625000 0.625000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.750000 0.750000 0.750000 O\n0.186125 0.813875 0.813875 O\n0.186125 0.813875 0.186125 O\n0.813875 0.813875 0.186125 O\n0.813875 0.186125 0.813875 O\n0.186125 0.186125 0.813875 O\n0.436125 0.063875 0.063875 O\n0.813875 0.186125 0.186125 O\n0.063875 0.436125 0.063875 O\n0.063875 0.063875 0.436125 O\n0.436125 0.436125 0.063875 O\n0.436125 0.063875 0.436125 O\n0.063875 0.436125 0.436125 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"chemical_system": "Nb-O-Pb",
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"volume": 320.8666937532632,
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"formula_full": "Nb4 Pb4 O14",
"formula_reduced": "Nb2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.35824255,
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"updated_at": "2021-11-28T01:36:04.252000Z",
"spacegroup": 227
},
{
"id": "mp-754712",
"created_at": "2022-09-04T14:40:03.071368Z",
"structure_string": "N4 Cl4 O12\n1.0\n4.107239 0.000000 0.000000\n0.000000 6.996504 0.000000\n0.000000 0.000000 11.951562\nN Cl O\n4 4 12\ndirect\n0.164773 0.988725 0.535644 N\n0.335227 0.011275 0.035644 N\n0.664773 0.511275 0.464356 N\n0.835227 0.488725 0.964356 N\n0.216925 0.956367 0.758167 Cl\n0.283075 0.043633 0.258167 Cl\n0.716925 0.543633 0.241833 Cl\n0.783075 0.456367 0.741833 Cl\n0.022111 0.928727 0.453616 O\n0.032065 0.885859 0.639783 O\n0.124683 0.894338 0.048634 O\n0.375317 0.105662 0.548634 O\n0.467935 0.114141 0.139783 O\n0.477889 0.071273 0.953616 O\n0.522111 0.571273 0.546384 O\n0.532065 0.614141 0.360217 O\n0.624683 0.605662 0.951366 O\n0.875317 0.394338 0.451366 O\n0.967935 0.385859 0.860217 O\n0.977889 0.428727 0.046384 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-N-O",
"density": 1.8848222815288678,
"density_atomic": 0.0582336839336459,
"volume": 343.4438395274616,
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"formula_full": "N4 Cl4 O12",
"formula_reduced": "NClO3",
"formula_anonymous": "ABC3",
"energy": -110.55475626,
"energy_per_atom": -5.527737813,
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"updated_at": "2021-11-28T01:34:47.072000Z",
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},
{
"id": "mp-754713",
"created_at": "2022-09-04T14:45:29.994311Z",
"structure_string": "Al8 Cr4 O20\n1.0\n-1.803289 4.725931 -0.000250\n-5.411946 -4.726724 0.000066\n-3.607370 -0.000809 9.593577\nAl Cr O\n8 4 20\ndirect\n0.430116 0.150414 0.559338 Al\n0.929958 0.650355 0.559438 Al\n0.239459 0.959840 0.940580 Al\n0.739477 0.459855 0.940459 Al\n0.760600 0.040204 0.059419 Al\n0.260471 0.540333 0.059387 Al\n0.570073 0.849723 0.440596 Al\n0.070061 0.349625 0.440542 Al\n0.651631 0.282773 0.249767 Cr\n0.348057 0.717169 0.750036 Cr\n0.151793 0.782612 0.250062 Cr\n0.848337 0.217215 0.750023 Cr\n0.480610 0.006519 0.750017 O\n0.980522 0.506461 0.750010 O\n0.519329 0.993508 0.249994 O\n0.019346 0.493399 0.249989 O\n0.513134 0.418770 0.115210 O\n0.013241 0.918621 0.115383 O\n0.378567 0.284010 0.384655 O\n0.878566 0.783934 0.384721 O\n0.621399 0.716004 0.615382 O\n0.121568 0.216068 0.615273 O\n0.486759 0.581357 0.884703 O\n0.986872 0.081315 0.884723 O\n0.753341 0.130078 0.428228 O\n0.253387 0.630042 0.428291 O\n0.931613 0.308301 0.071781 O\n0.431616 0.808258 0.071838 O\n0.068388 0.691694 0.928251 O\n0.568416 0.191716 0.928257 O\n0.246600 0.869927 0.571809 O\n0.746694 0.369900 0.571837 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Al-Cr-O",
"density": 3.775538464786916,
"density_atomic": 0.0978158378170767,
"volume": 327.14538579981814,
"volume_molar": 6.156611132096907,
"formula_full": "Al8 Cr4 O20",
"formula_reduced": "Al2CrO5",
"formula_anonymous": "AB2C5",
"energy": -259.42201095,
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"updated_at": "2021-11-28T01:37:02.129000Z",
"spacegroup": 63
},
{
"id": "mp-754714",
"created_at": "2022-09-04T14:42:58.379804Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.532015 0.000000 0.000000\n0.000000 5.838663 0.000000\n0.000000 2.783450 5.499336\nLi Mn F\n4 2 8\ndirect\n0.715158 0.438123 0.457571 Li\n0.215158 0.061877 0.542429 Li\n0.784842 0.938123 0.457571 Li\n0.284842 0.561877 0.542429 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.888264 0.133690 0.619334 F\n0.785724 0.661413 0.129788 F\n0.388264 0.366310 0.380666 F\n0.285724 0.838587 0.870212 F\n0.714276 0.161413 0.129788 F\n0.611736 0.633690 0.619334 F\n0.214276 0.338587 0.870212 F\n0.111736 0.866310 0.380666 F\n",
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"elements": [
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"density": 2.7075819066738074,
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"volume": 177.62619521235703,
"volume_molar": 7.640642501657516,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.874009,
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"updated_at": "2021-11-28T01:36:06.603000Z",
"spacegroup": 14
},
{
"id": "mp-754716",
"created_at": "2022-09-04T14:41:36.532235Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n-1.535724 2.455430 2.892668\n-7.090236 -4.434225 -0.000010\n1.535773 -2.455495 2.892749\nLi Cu Ni O\n4 2 2 8\ndirect\n0.500001 0.749990 0.000000 Li\n0.000000 0.250010 0.500001 Li\n0.999997 0.500161 0.999998 Li\n0.499998 0.999840 0.499999 Li\n0.999993 0.750035 0.499993 Cu\n0.499994 0.249966 0.999995 Cu\n0.499992 0.499985 0.499999 Ni\n0.000006 0.000015 0.999993 Ni\n0.000015 0.976295 0.500002 O\n0.500016 0.476143 0.000002 O\n0.999999 0.523714 0.500015 O\n0.500000 0.023850 0.000017 O\n0.999995 0.764827 0.999995 O\n0.499997 0.264840 0.499999 O\n0.999998 0.235147 0.999997 O\n0.499997 0.735182 0.499997 O\n",
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"volume": 140.1208500647681,
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"formula_full": "Li4 Cu2 Ni2 O8",
"formula_reduced": "Li2CuNiO4",
"formula_anonymous": "ABC2D4",
"energy": -90.32771793,
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"spacegroup": 119
},
{
"id": "mp-754717",
"created_at": "2022-09-04T14:42:00.643733Z",
"structure_string": "Rb2 Br2 O8\n1.0\n-2.907503 2.907503 6.938644\n2.907503 -2.907503 6.938644\n2.907503 2.907503 -6.938644\nRb Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.537949 0.894551 0.797181 O\n0.652630 0.509231 0.297181 O\n0.490769 0.787949 0.143399 O\n0.105449 0.902630 0.643399 O\n0.259231 0.462051 0.356601 O\n0.644551 0.347370 0.856601 O\n0.212051 0.355449 0.702819 O\n0.097370 0.740769 0.202819 O\n",
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"volume": 234.62535358972812,
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"formula_full": "Rb2 Br2 O8",
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"spacegroup": 88
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{
"id": "mp-754718",
"created_at": "2022-09-04T14:39:38.042718Z",
"structure_string": "Na2 Cu2 O4\n1.0\n1.397454 -5.809040 0.000000\n1.397454 5.809040 0.000000\n0.000000 0.000000 7.104648\nNa Cu O\n2 2 4\ndirect\n0.391939 0.608061 0.386482 Na\n0.608061 0.391939 0.886482 Na\n0.854762 0.145238 0.985953 Cu\n0.145238 0.854762 0.485953 Cu\n0.447353 0.552647 0.070970 O\n0.263103 0.736897 0.903407 O\n0.736897 0.263103 0.403407 O\n0.552647 0.447353 0.570970 O\n",
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"formula_full": "Na2 Cu2 O4",
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{
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"created_at": "2022-09-04T14:40:33.692798Z",
"structure_string": "V4 Si4 O14\n1.0\n-0.938503 0.000036 4.600664\n0.000434 8.432863 0.000159\n-6.350176 -0.000327 0.028429\nV Si O\n4 4 14\ndirect\n0.000007 0.187337 0.499970 V\n0.000004 0.312692 0.000027 V\n0.999948 0.683703 0.999976 V\n0.000035 0.816298 0.500004 V\n0.405123 0.501590 0.270733 Si\n0.405150 0.998418 0.770650 Si\n0.594831 0.501580 0.729351 Si\n0.594893 0.998411 0.229285 Si\n0.500024 0.999899 0.999969 O\n0.499986 0.500075 0.500023 O\n0.725352 0.498799 0.102974 O\n0.725444 0.001159 0.602925 O\n0.274563 0.498845 0.897069 O\n0.274621 0.001194 0.397035 O\n0.206094 0.341339 0.261939 O\n0.215126 0.835066 0.758439 O\n0.215134 0.664928 0.258518 O\n0.206082 0.158682 0.761973 O\n0.793911 0.341327 0.738062 O\n0.784881 0.835060 0.241482 O\n0.784867 0.664926 0.741564 O\n0.793926 0.158673 0.238030 O\n",
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"O"
],
"chemical_system": "O-Si-V",
"density": 3.643664929294952,
"density_atomic": 0.0893795492663939,
"volume": 246.1413173435173,
"volume_molar": 6.7377166358840475,
"formula_full": "V4 Si4 O14",
"formula_reduced": "V2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -190.87127606,
"energy_per_atom": -8.675967093636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.45327606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.054000Z",
"spacegroup": 12
},
{
"id": "mp-754720",
"created_at": "2022-09-04T14:39:16.958777Z",
"structure_string": "Co2 O4\n1.0\n10.417254 -1.412698 0.000000\n10.417254 1.412698 0.000000\n10.225676 0.000000 2.439354\nCo O\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.636447 0.636447 0.636447 O\n0.197294 0.197294 0.197294 O\n0.802706 0.802706 0.802706 O\n0.363553 0.363553 0.363553 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.2061853181484405,
"density_atomic": 0.08356873746349307,
"volume": 71.7971837569174,
"volume_molar": 7.206212445929037,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -39.65130735,
"energy_per_atom": -6.608551225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.62730735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.216000Z",
"spacegroup": 166
}
]
}