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{
"id": "mp-616204",
"created_at": "2022-09-04T14:47:55.149579Z",
"structure_string": "Ga12 Cl28\n1.0\n9.115670 0.000000 0.000000\n0.000000 10.778409 0.000000\n0.000000 0.000000 12.065999\nGa Cl\n12 28\ndirect\n0.857903 0.124133 0.390627 Ga\n0.069576 0.999676 0.673720 Ga\n0.430424 0.999676 0.173720 Ga\n0.617677 0.759939 0.614254 Ga\n0.930424 0.499676 0.326280 Ga\n0.382323 0.259939 0.385746 Ga\n0.882323 0.759939 0.114254 Ga\n0.569576 0.499676 0.826280 Ga\n0.357903 0.624133 0.109373 Ga\n0.142097 0.624133 0.609373 Ga\n0.642097 0.124133 0.890627 Ga\n0.117677 0.259939 0.885746 Ga\n0.952738 0.341484 0.216024 Cl\n0.127288 0.614864 0.345162 Cl\n0.203414 0.314765 0.494128 Cl\n0.739405 0.631904 0.742676 Cl\n0.020259 0.407872 0.789039 Cl\n0.835047 0.445895 0.483914 Cl\n0.664953 0.445895 0.983914 Cl\n0.043093 0.638568 0.033396 Cl\n0.796586 0.814765 0.505872 Cl\n0.479741 0.407872 0.289039 Cl\n0.760595 0.631904 0.242676 Cl\n0.543093 0.138568 0.466604 Cl\n0.520259 0.907872 0.710961 Cl\n0.047262 0.841484 0.783976 Cl\n0.372712 0.614864 0.845162 Cl\n0.703414 0.814765 0.005872 Cl\n0.260595 0.131904 0.257324 Cl\n0.979741 0.907872 0.210961 Cl\n0.335047 0.945895 0.016086 Cl\n0.956907 0.138568 0.966604 Cl\n0.872712 0.114864 0.654838 Cl\n0.627288 0.114864 0.154838 Cl\n0.239405 0.131904 0.757324 Cl\n0.452738 0.841484 0.283976 Cl\n0.164953 0.945895 0.516086 Cl\n0.456907 0.638568 0.533396 Cl\n0.296586 0.314765 0.994128 Cl\n0.547262 0.341484 0.716024 Cl\n",
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"formula_full": "Ga12 Cl28",
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"spacegroup": 33
},
{
"id": "mp-1192562",
"created_at": "2022-09-04T14:39:26.201858Z",
"structure_string": "Nd4 Mo4 O16 F4\n1.0\n6.612030 0.000000 0.000000\n0.000000 7.027735 0.000000\n0.000000 4.414236 9.117786\nNd Mo O F\n4 4 16 4\ndirect\n0.628150 0.803795 0.422062 Nd\n0.871850 0.803795 0.922062 Nd\n0.371850 0.196205 0.577938 Nd\n0.128150 0.196205 0.077938 Nd\n0.635698 0.333581 0.834986 Mo\n0.864302 0.333581 0.334986 Mo\n0.364302 0.666419 0.165014 Mo\n0.135698 0.666419 0.665014 Mo\n0.660226 0.554304 0.873037 O\n0.839774 0.554304 0.373037 O\n0.339774 0.445696 0.126963 O\n0.160226 0.445696 0.626963 O\n0.900920 0.786013 0.587677 O\n0.599080 0.786013 0.087677 O\n0.099080 0.213987 0.412323 O\n0.400920 0.213987 0.912323 O\n0.605786 0.439571 0.636148 O\n0.894214 0.439571 0.136148 O\n0.394214 0.560429 0.363852 O\n0.105786 0.560429 0.863852 O\n0.857836 0.164846 0.919454 O\n0.642164 0.164846 0.419454 O\n0.142164 0.835154 0.080546 O\n0.357836 0.835154 0.580546 O\n0.882618 0.013704 0.261223 F\n0.617382 0.013704 0.761223 F\n0.117382 0.986296 0.738777 F\n0.382618 0.986296 0.238777 F\n",
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"elements": [
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"O",
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"volume": 423.68158397213637,
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"formula_full": "Nd4 Mo4 O16 F4",
"formula_reduced": "NdMoO4F",
"formula_anonymous": "ABCD4",
"energy": -232.31132478,
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"updated_at": "2021-11-28T01:34:37.696000Z",
"spacegroup": 14
},
{
"id": "mp-1031354",
"created_at": "2022-09-04T14:46:33.638877Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n9.122174 0.000000 0.000000\n-0.000000 4.175745 0.000000\n-0.000000 0.000000 4.175745\nMg Ti C O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268386 -0.000000 0.500000 Mg\n0.731614 0.000000 0.500000 Mg\n0.268386 0.500000 -0.000000 Mg\n0.731614 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 C\n0.214413 -0.000000 0.000000 O\n0.785587 0.000000 -0.000000 O\n0.256440 0.500000 0.500000 O\n0.743560 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.4837163507849507,
"density_atomic": 0.10058974130385108,
"volume": 159.06194600569512,
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"formula_full": "Mg6 Ti1 C1 O8",
"formula_reduced": "Mg6TiCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.64626524,
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"spacegroup": 123
},
{
"id": "mp-504207",
"created_at": "2022-09-04T14:46:00.561316Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n4.363493 6.152477 0.000000\n-4.363493 6.152477 0.000000\n0.000000 5.013482 9.064535\nLi Sb P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.043277 0.956723 0.750000 Sb\n0.956723 0.043277 0.250000 Sb\n0.273190 0.719437 0.472938 P\n0.296372 0.317680 0.696116 P\n0.682320 0.703628 0.803884 P\n0.280563 0.726810 0.027062 P\n0.719437 0.273190 0.972938 P\n0.317680 0.296372 0.196116 P\n0.703628 0.682320 0.303884 P\n0.726810 0.280563 0.527062 P\n0.813539 0.639713 0.162569 O\n0.300638 0.805501 0.571330 O\n0.470079 0.696819 0.338021 O\n0.103137 0.824525 0.410087 O\n0.863168 0.720520 0.826674 O\n0.243575 0.497532 0.556171 O\n0.805501 0.300638 0.071330 O\n0.175475 0.896863 0.089913 O\n0.502468 0.756425 0.943829 O\n0.639713 0.813539 0.662569 O\n0.303181 0.529921 0.161979 O\n0.279480 0.136832 0.673326 O\n0.720520 0.863168 0.326674 O\n0.696819 0.470079 0.838021 O\n0.360287 0.186461 0.337431 O\n0.497532 0.243575 0.056171 O\n0.824525 0.103137 0.910087 O\n0.194499 0.699362 0.928670 O\n0.756425 0.502468 0.443829 O\n0.136832 0.279480 0.173326 O\n0.896863 0.175475 0.589913 O\n0.529921 0.303181 0.661979 O\n0.699362 0.194499 0.428670 O\n0.186461 0.360287 0.837431 O\n",
"nsites": 36,
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"elements": [
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"density": 3.0337364496201404,
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"volume": 486.6982764907793,
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"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -264.36410545,
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"spacegroup": 15
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{
"id": "mp-6693",
"created_at": "2022-09-04T14:39:34.512483Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n4.549139 4.982128 0.000000\n-4.549139 4.982128 0.000000\n0.000000 1.496347 5.110161\nCa Zn Si O\n2 2 4 12\ndirect\n0.702718 0.297282 0.250000 Ca\n0.297282 0.702718 0.750000 Ca\n0.096003 0.903997 0.250000 Zn\n0.903997 0.096003 0.750000 Zn\n0.805904 0.621642 0.730662 Si\n0.378358 0.194096 0.769338 Si\n0.194096 0.378358 0.269338 Si\n0.621642 0.805904 0.230662 Si\n0.668629 0.633655 0.497143 O\n0.366345 0.331371 0.002857 O\n0.331371 0.366345 0.502857 O\n0.633655 0.668629 0.997143 O\n0.885702 0.391782 0.823373 O\n0.608218 0.114298 0.676627 O\n0.114298 0.608218 0.176627 O\n0.391782 0.885702 0.323373 O\n0.794125 0.973114 0.143868 O\n0.026886 0.205875 0.356132 O\n0.205875 0.026886 0.856132 O\n0.973114 0.794125 0.643868 O\n",
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"formula_full": "Ca2 Zn2 Si4 O12",
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{
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"created_at": "2022-09-04T14:44:10.215970Z",
"structure_string": "Be6 As4 H8 O20\n1.0\n2.376379 8.336561 0.000000\n-2.376379 8.336561 0.000000\n0.000000 0.794089 10.015634\nBe As H O\n6 4 8 20\ndirect\n0.701696 0.792541 0.338873 Be\n0.207459 0.298304 0.161127 Be\n0.298304 0.207459 0.661127 Be\n0.792541 0.701696 0.838873 Be\n0.683169 0.316831 0.750000 Be\n0.316831 0.683169 0.250000 Be\n0.386510 0.302465 0.898757 As\n0.302465 0.386510 0.398757 As\n0.613490 0.697535 0.101243 As\n0.697535 0.613490 0.601243 As\n0.906949 0.277838 0.896286 H\n0.955830 0.146673 0.337572 H\n0.853327 0.044170 0.162428 H\n0.044170 0.853327 0.662428 H\n0.146673 0.955830 0.837572 H\n0.277838 0.906949 0.396286 H\n0.093051 0.722162 0.103714 H\n0.722162 0.093051 0.603714 H\n0.247766 0.420756 0.058337 O\n0.420756 0.247766 0.558337 O\n0.752234 0.579244 0.941663 O\n0.579244 0.752234 0.441663 O\n0.589670 0.532389 0.168502 O\n0.289039 0.068745 0.101647 O\n0.410330 0.467611 0.831498 O\n0.532389 0.589670 0.668502 O\n0.848446 0.597202 0.202449 O\n0.402798 0.151554 0.297551 O\n0.151554 0.402798 0.797551 O\n0.597202 0.848446 0.702449 O\n0.467611 0.410330 0.331498 O\n0.931255 0.710961 0.398353 O\n0.710961 0.931255 0.898353 O\n0.068745 0.289039 0.601647 O\n0.848613 0.061378 0.646416 O\n0.061378 0.848613 0.146416 O\n0.151387 0.938622 0.353584 O\n0.938622 0.151387 0.853584 O\n",
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{
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{
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{
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