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{
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"results": [
{
"id": "mp-1202701",
"created_at": "2022-09-04T14:42:57.717054Z",
"structure_string": "Co3 P2 H16 O16\n1.0\n6.698809 5.062092 0.000000\n-6.698809 5.062092 0.000000\n0.000000 1.211488 4.542875\nCo P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.609972 0.390028 0.000000 Co\n0.390028 0.609972 0.000000 Co\n0.313435 0.313435 0.615457 P\n0.686565 0.686565 0.384543 P\n0.958290 0.795757 0.633380 H\n0.795757 0.958290 0.633380 H\n0.041710 0.204243 0.366620 H\n0.204243 0.041710 0.366620 H\n0.948228 0.685642 0.944136 H\n0.685642 0.948228 0.944136 H\n0.051772 0.314358 0.055864 H\n0.314358 0.051772 0.055864 H\n0.827287 0.438902 0.524065 H\n0.438902 0.827287 0.524065 H\n0.172713 0.561098 0.475935 H\n0.561098 0.172713 0.475935 H\n0.824567 0.264086 0.720474 H\n0.264086 0.824567 0.720474 H\n0.175433 0.735914 0.279526 H\n0.735914 0.175433 0.279526 H\n0.156416 0.156416 0.619347 O\n0.843584 0.843584 0.380653 O\n0.394125 0.394125 0.287125 O\n0.605875 0.605875 0.712875 O\n0.243770 0.439653 0.768383 O\n0.439653 0.243770 0.768383 O\n0.756230 0.560347 0.231617 O\n0.560347 0.756230 0.231617 O\n0.021351 0.788089 0.797457 O\n0.788089 0.021351 0.797457 O\n0.978649 0.211911 0.202543 O\n0.211911 0.978649 0.202543 O\n0.829746 0.382504 0.724678 O\n0.382504 0.829746 0.724678 O\n0.170254 0.617496 0.275322 O\n0.617496 0.170254 0.275322 O\n",
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"elements": [
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"P",
"H",
"O"
],
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"volume": 308.0976684595547,
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"formula_full": "Co3 P2 H16 O16",
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"energy": -223.74155495,
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"updated_at": "2021-11-28T01:35:58.752000Z",
"spacegroup": 12
},
{
"id": "mp-10179",
"created_at": "2022-09-04T14:42:57.720560Z",
"structure_string": "Li1 Mg1 Sb1 Pd1\n1.0\n0.000000 3.280608 3.280608\n3.280608 0.000000 3.280608\n3.280608 3.280608 0.000000\nLi Mg Sb Pd\n1 1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Sb",
"Pd"
],
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"density": 6.100558308384409,
"density_atomic": 0.0566457037619582,
"volume": 70.61435791863703,
"volume_molar": 10.631240076576322,
"formula_full": "Li1 Mg1 Sb1 Pd1",
"formula_reduced": "LiMgSbPd",
"formula_anonymous": "ABCD",
"energy": -15.12250861,
"energy_per_atom": -3.7806271525,
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"energy_uncorrected": -15.12250861,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.545000Z",
"spacegroup": 216
},
{
"id": "mp-757023",
"created_at": "2022-09-04T14:42:57.728880Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.133697 0.000000 0.000000\n-0.010389 5.493019 0.000000\n-0.002177 -0.717782 7.459915\nV Cr O\n4 4 12\ndirect\n0.501446 0.797474 0.849311 V\n0.999640 0.298279 0.852771 V\n0.001590 0.702122 0.147886 V\n0.000038 0.297035 0.354176 V\n0.999227 0.699619 0.648510 Cr\n0.500039 0.800180 0.348971 Cr\n0.499869 0.199535 0.650280 Cr\n0.499365 0.199875 0.152175 Cr\n0.696737 0.499198 0.747184 O\n0.148148 0.655133 0.899990 O\n0.346544 0.849939 0.597492 O\n0.805316 0.999680 0.747109 O\n0.848080 0.653698 0.401212 O\n0.350876 0.154651 0.902610 O\n0.154678 0.350064 0.599324 O\n0.649687 0.849719 0.098272 O\n0.649492 0.149333 0.402856 O\n0.845694 0.347302 0.100424 O\n0.305034 0.498254 0.250145 O\n0.198501 0.998914 0.249303 O\n",
"nsites": 20,
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"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.765693823434238,
"density_atomic": 0.09507247132125567,
"volume": 210.36583694578405,
"volume_molar": 6.3342634059136005,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
"energy": -183.06962861,
"energy_per_atom": -9.1534814305,
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"spacegroup": 1
},
{
"id": "mp-1073410",
"created_at": "2022-09-04T14:42:57.730808Z",
"structure_string": "Mg4 Si8\n1.0\n1.805326 11.761188 0.000000\n-1.805326 11.761188 0.000000\n0.000000 1.193357 5.190277\nMg Si\n4 8\ndirect\n0.066572 0.066572 0.733545 Mg\n0.682743 0.682743 0.386113 Mg\n0.323606 0.323606 0.992866 Mg\n0.505899 0.505899 0.293570 Mg\n0.744664 0.744664 0.846064 Si\n0.639965 0.639965 0.933753 Si\n0.916658 0.916658 0.640970 Si\n0.915690 0.915690 0.143310 Si\n0.101221 0.101221 0.209573 Si\n0.260970 0.260970 0.551779 Si\n0.365184 0.365184 0.437535 Si\n0.470263 0.470263 0.831161 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.425203072597342,
"density_atomic": 0.05444448387027004,
"volume": 220.40800365733142,
"volume_molar": 11.061066855458705,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.491961280000005,
"energy_per_atom": -3.9576634400000006,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.724000Z",
"spacegroup": 8
},
{
"id": "mp-27815",
"created_at": "2022-09-04T14:42:57.731366Z",
"structure_string": "Nb4 Cl12 O4\n1.0\n11.807750 0.000000 0.000000\n0.000000 11.807750 0.000000\n0.000000 0.000000 3.870291\nNb Cl O\n4 12 4\ndirect\n0.879801 0.879801 0.000000 Nb\n0.379801 0.620199 0.500000 Nb\n0.620199 0.379801 0.500000 Nb\n0.120199 0.120199 0.000000 Nb\n0.902316 0.097684 0.000000 Cl\n0.597684 0.597684 0.500000 Cl\n0.402316 0.402316 0.500000 Cl\n0.097684 0.902316 0.000000 Cl\n0.099515 0.313761 0.000000 Cl\n0.813761 0.400485 0.500000 Cl\n0.186239 0.599515 0.500000 Cl\n0.900485 0.686239 0.000000 Cl\n0.400485 0.813761 0.500000 Cl\n0.599515 0.186239 0.500000 Cl\n0.313761 0.099515 0.000000 Cl\n0.686239 0.900485 0.000000 Cl\n0.391301 0.608699 0.000000 O\n0.108699 0.108699 0.500000 O\n0.891301 0.891301 0.500000 O\n0.608699 0.391301 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Nb-O",
"density": 2.649745415801568,
"density_atomic": 0.037063982035603356,
"volume": 539.6074275232533,
"volume_molar": 16.247959418432647,
"formula_full": "Nb4 Cl12 O4",
"formula_reduced": "NbCl3O",
"formula_anonymous": "ABC3",
"energy": -124.80401423,
"energy_per_atom": -6.2402007115,
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"updated_at": "2021-11-28T01:35:58.136000Z",
"spacegroup": 136
},
{
"id": "mp-1016212",
"created_at": "2022-09-04T14:42:57.732818Z",
"structure_string": "Sn12 H24 C4 N4 O28\n1.0\n6.423399 0.000000 0.000000\n0.000000 11.469900 0.000000\n0.000000 7.985937 12.755696\nSn H C N O\n12 24 4 4 28\ndirect\n0.795946 0.595510 0.922297 Sn\n0.768097 0.314665 0.689865 Sn\n0.731903 0.314665 0.189865 Sn\n0.268097 0.685335 0.810135 Sn\n0.962930 0.591691 0.678120 Sn\n0.231903 0.685335 0.310135 Sn\n0.462930 0.408309 0.821880 Sn\n0.295946 0.404490 0.577703 Sn\n0.037070 0.408309 0.321880 Sn\n0.537070 0.591691 0.178120 Sn\n0.704054 0.595510 0.422297 Sn\n0.204054 0.404490 0.077703 Sn\n0.514392 0.108687 0.083977 H\n0.935732 0.943056 0.666922 H\n0.282038 0.958664 0.493253 H\n0.061405 0.017044 0.877630 H\n0.064268 0.056944 0.333078 H\n0.938595 0.982956 0.122370 H\n0.435732 0.056944 0.833078 H\n0.985608 0.108687 0.583977 H\n0.158796 0.937357 0.308513 H\n0.841204 0.062643 0.691487 H\n0.564268 0.943056 0.166922 H\n0.782038 0.041336 0.006747 H\n0.621319 0.160957 0.538725 H\n0.438595 0.017044 0.377630 H\n0.717962 0.041336 0.506747 H\n0.561405 0.982956 0.622370 H\n0.878681 0.160957 0.038725 H\n0.658796 0.062643 0.191487 H\n0.014392 0.891313 0.416023 H\n0.341204 0.937357 0.808513 H\n0.121319 0.839043 0.961275 H\n0.378681 0.839043 0.461275 H\n0.217962 0.958664 0.993253 H\n0.485608 0.891313 0.916023 H\n0.819233 0.056356 0.070652 C\n0.180767 0.943644 0.929348 C\n0.319233 0.943644 0.429348 C\n0.680767 0.056356 0.570652 C\n0.372039 0.960369 0.867761 N\n0.627961 0.039631 0.132239 N\n0.872039 0.039631 0.632239 N\n0.127961 0.960369 0.367761 N\n0.734903 0.427909 0.268667 O\n0.481814 0.456450 0.124615 O\n0.558825 0.659609 0.283275 O\n0.792208 0.121617 0.768992 O\n0.707792 0.121617 0.268992 O\n0.137982 0.600392 0.959027 O\n0.765097 0.427909 0.768667 O\n0.981814 0.543550 0.375385 O\n0.874269 0.764092 0.556681 O\n0.207792 0.878383 0.231008 O\n0.180411 0.247041 0.580939 O\n0.441175 0.340391 0.716725 O\n0.518186 0.543550 0.875385 O\n0.319589 0.247041 0.080939 O\n0.680411 0.752959 0.919061 O\n0.362018 0.600392 0.459027 O\n0.265097 0.572091 0.731333 O\n0.234903 0.572091 0.231333 O\n0.819589 0.752959 0.419061 O\n0.018186 0.456450 0.624615 O\n0.941175 0.659609 0.783275 O\n0.125731 0.235908 0.443319 O\n0.374269 0.235908 0.943319 O\n0.862018 0.399608 0.040973 O\n0.625731 0.764092 0.056681 O\n0.292208 0.878383 0.731008 O\n0.637982 0.399608 0.540973 O\n0.058825 0.340391 0.216725 O\n",
"nsites": 72,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-N-O-Sn",
"density": 3.5352174425589986,
"density_atomic": 0.0766132356893591,
"volume": 939.7853954626819,
"volume_molar": 7.860444355095189,
"formula_full": "Sn12 H24 C4 N4 O28",
"formula_reduced": "Sn3H6CNO7",
"formula_anonymous": "ABC3D6E7",
"energy": -413.7221269,
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"updated_at": "2021-11-28T01:36:06.346000Z",
"spacegroup": 14
},
{
"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
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"elements": [
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"Fe",
"P",
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],
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"volume": 676.4960091188246,
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"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
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"energy": -365.58140406,
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"spacegroup": 15
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{
"id": "mp-849517",
"created_at": "2022-09-04T14:42:57.745253Z",
"structure_string": "Mn12 O10 F14\n1.0\n5.249293 0.000000 0.000000\n0.029215 5.501043 0.000000\n1.692429 0.372990 14.721265\nMn O F\n12 10 14\ndirect\n0.959327 0.093597 0.999195 Mn\n0.495469 0.847525 0.833936 Mn\n0.040422 0.119090 0.672535 Mn\n0.485054 0.927866 0.492820 Mn\n0.941942 0.029144 0.327371 Mn\n0.504856 0.108476 0.157985 Mn\n0.991818 0.545562 0.833586 Mn\n0.441637 0.399367 0.989329 Mn\n0.540362 0.426705 0.336026 Mn\n0.084106 0.492091 0.502964 Mn\n0.542479 0.443683 0.671479 Mn\n0.975277 0.516637 0.156538 Mn\n0.256063 0.179576 0.076589 O\n0.748337 0.232046 0.241552 O\n0.131264 0.348303 0.927211 O\n0.842876 0.368739 0.736129 O\n0.679803 0.165696 0.406203 O\n0.726657 0.315589 0.067703 O\n0.264028 0.340076 0.599891 O\n0.382718 0.609118 0.435952 O\n0.330836 0.608508 0.767907 O\n0.657507 0.601942 0.901211 O\n0.370258 0.096870 0.749643 F\n0.633904 0.085507 0.913279 F\n0.172029 0.152014 0.421950 F\n0.784529 0.301281 0.570062 F\n0.248663 0.419786 0.255878 F\n0.289560 0.658949 0.079568 F\n0.647128 0.762552 0.599941 F\n0.737827 0.715629 0.263026 F\n0.151283 0.867139 0.586272 F\n0.134016 0.857461 0.915590 F\n0.244757 0.936809 0.244652 F\n0.896511 0.701423 0.424062 F\n0.797237 0.853822 0.085486 F\n0.869461 0.871422 0.756476 F\n",
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"formula_full": "Mn12 O10 F14",
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