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{
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"results": [
{
"id": "mp-1180015",
"created_at": "2022-09-04T14:40:13.980858Z",
"structure_string": "Os1 Br3 N5 O1\n1.0\n-2.983210 2.983210 5.606765\n2.983210 -2.983210 5.606765\n2.983210 2.983210 -5.606765\nOs Br N O\n1 3 5 1\ndirect\n0.993776 0.993776 0.000000 Os\n0.751730 0.751730 0.000000 Br\n0.907965 0.407965 0.500000 Br\n0.407965 0.907965 0.500000 Br\n0.156625 0.156625 0.000000 N\n0.735055 0.191845 0.000000 N\n0.191845 0.735055 0.000000 N\n0.191845 0.191845 0.456789 N\n0.735055 0.735055 0.543211 N\n0.261637 0.261637 0.000000 O\n",
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"formula_full": "Os1 Br3 N5 O1",
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"spacegroup": 107
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{
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"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.628585 0.000000 0.000000\n-1.320658 5.142043 0.000000\n-1.866401 -0.507547 7.360895\nLi Mn P O\n2 2 2 8\ndirect\n0.725961 0.717463 0.986749 Li\n0.274039 0.282537 0.013251 Li\n0.054393 0.238168 0.394344 Mn\n0.945607 0.761832 0.605656 Mn\n0.647014 0.193810 0.743201 P\n0.352986 0.806190 0.256799 P\n0.840470 0.377110 0.629455 O\n0.686820 0.914375 0.381140 O\n0.159530 0.622890 0.370545 O\n0.313180 0.085625 0.618860 O\n0.204982 0.038024 0.202503 O\n0.637761 0.343091 0.913642 O\n0.362239 0.656909 0.086358 O\n0.795018 0.961976 0.797497 O\n",
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"density_atomic": 0.07991226959221231,
"volume": 175.19212095265456,
"volume_molar": 7.535940088713079,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:56.921000Z",
"spacegroup": 2
},
{
"id": "mp-1112944",
"created_at": "2022-09-04T14:40:14.018621Z",
"structure_string": "Cs2 Nd1 Ag1 Br6\n1.0\n0.000000 5.776443 5.776443\n5.776443 0.000000 5.776443\n5.776443 5.776443 0.000000\nCs Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750070 0.249930 0.249930 Br\n0.249930 0.249930 0.750070 Br\n0.249930 0.750070 0.750070 Br\n0.249930 0.750070 0.249930 Br\n0.750070 0.249930 0.750070 Br\n0.750070 0.750070 0.249930 Br\n",
"nsites": 10,
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"Br"
],
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"density": 4.296186094379305,
"density_atomic": 0.025941108350431064,
"volume": 385.48854061718725,
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"formula_full": "Cs2 Nd1 Ag1 Br6",
"formula_reduced": "Cs2NdAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.2210278,
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"spacegroup": 225
},
{
"id": "mp-27376",
"created_at": "2022-09-04T14:40:13.983251Z",
"structure_string": "Rb6 Si10 O23\n1.0\n4.737433 -8.284982 0.000000\n4.737433 8.284982 0.000000\n0.000000 0.000000 8.190737\nRb Si O\n6 10 23\ndirect\n0.228275 0.989736 0.500000 Rb\n0.989736 0.228275 0.500000 Rb\n0.241589 0.999614 0.000000 Rb\n0.999614 0.241589 0.000000 Rb\n0.749679 0.749679 0.500000 Rb\n0.755903 0.755903 0.000000 Rb\n0.310893 0.654760 0.688600 Si\n0.654760 0.310893 0.311400 Si\n0.310893 0.654760 0.311400 Si\n0.654760 0.310893 0.688600 Si\n0.589631 0.980594 0.809192 Si\n0.980594 0.589631 0.190808 Si\n0.589631 0.980594 0.190808 Si\n0.980594 0.589631 0.809192 Si\n0.398412 0.398412 0.198530 Si\n0.398412 0.398412 0.801470 Si\n0.579810 0.150628 0.804827 O\n0.150628 0.579810 0.195173 O\n0.579810 0.150628 0.195173 O\n0.150628 0.579810 0.804827 O\n0.423408 0.851710 0.703655 O\n0.851710 0.423408 0.296345 O\n0.423408 0.851710 0.296345 O\n0.851710 0.423408 0.703655 O\n0.755840 0.998339 0.750082 O\n0.998339 0.755840 0.249918 O\n0.755840 0.998339 0.249918 O\n0.998339 0.755840 0.750082 O\n0.419991 0.573118 0.732581 O\n0.573118 0.419991 0.267419 O\n0.419991 0.573118 0.267419 O\n0.573118 0.419991 0.732581 O\n0.427621 0.427621 0.000000 O\n0.915730 0.539635 0.000000 O\n0.539635 0.915730 0.000000 O\n0.610431 0.244808 0.500000 O\n0.244808 0.610431 0.500000 O\n0.236956 0.236956 0.751736 O\n0.236956 0.236956 0.248264 O\n",
"nsites": 39,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0001019932164685,
"density_atomic": 0.060656448738881236,
"volume": 642.9654358416257,
"volume_molar": 9.928277842187228,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
"energy": -291.66283549,
"energy_per_atom": -7.478534243333334,
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"updated_at": "2021-11-28T01:34:52.427000Z",
"spacegroup": 38
},
{
"id": "mp-1112652",
"created_at": "2022-09-04T14:40:13.984326Z",
"structure_string": "Cs3 La1 Cl6\n1.0\n0.000000 6.070143 6.070143\n6.070143 0.000000 6.070143\n6.070143 6.070143 0.000000\nCs La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 La\n0.771165 0.228835 0.228835 Cl\n0.228835 0.228835 0.771165 Cl\n0.228835 0.771165 0.771165 Cl\n0.228835 0.771165 0.228835 Cl\n0.771165 0.228835 0.771165 Cl\n0.771165 0.771165 0.228835 Cl\n",
"nsites": 10,
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"elements": [
"Cs",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La",
"density": 2.7853535771855293,
"density_atomic": 0.022354926047446565,
"volume": 447.3286996689584,
"volume_molar": 26.938763953942328,
"formula_full": "Cs3 La1 Cl6",
"formula_reduced": "Cs3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -43.65400873,
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"energy_above_hull": null,
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"band_gap": 4.7152,
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"updated_at": "2021-11-28T01:34:50.480000Z",
"spacegroup": 225
},
{
"id": "mp-570631",
"created_at": "2022-09-04T14:40:13.985414Z",
"structure_string": "U1 Fe2 P2\n1.0\n-1.900580 1.900580 4.669732\n1.900580 -1.900580 4.669732\n1.900580 1.900580 -4.669732\nU Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.624191 0.624191 0.000000 P\n0.375809 0.375809 0.000000 P\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.131419479095182,
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"formula_full": "U1 Fe2 P2",
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"formula_anonymous": "AB2C2",
"energy": -43.02425149999999,
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"updated_at": "2021-11-28T01:34:52.248000Z",
"spacegroup": 139
},
{
"id": "mp-1215410",
"created_at": "2022-09-04T14:40:13.993127Z",
"structure_string": "Zn2 Te1 O1\n1.0\n-2.694040 -2.694040 0.000000\n0.000000 2.694041 -2.694040\n2.817459 -2.817459 -5.511500\nZn Te O\n2 1 1\ndirect\n0.019167 0.038333 0.942500 Zn\n0.476224 0.952449 0.571327 Zn\n0.879764 0.759527 0.360709 Te\n0.374845 0.749691 0.875464 O\n",
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],
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"density": 5.632708263064309,
"density_atomic": 0.04944433120044245,
"volume": 80.89906168989108,
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"formula_full": "Zn2 Te1 O1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:51.241000Z",
"spacegroup": 160
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{
"id": "mp-505692",
"created_at": "2022-09-04T14:40:13.998328Z",
"structure_string": "Np10 Ge8\n1.0\n4.214791 -7.300232 0.000000\n4.214791 7.300232 0.000000\n0.000000 0.000000 5.687410\nNp Ge\n10 8\ndirect\n0.333333 0.666667 0.000000 Np\n0.666667 0.333333 0.500000 Np\n0.666667 0.333333 0.000000 Np\n0.333333 0.666667 0.500000 Np\n0.299853 0.000000 0.250000 Np\n0.299853 0.299853 0.750000 Np\n0.000000 0.700147 0.750000 Np\n0.000000 0.299853 0.250000 Np\n0.700147 0.700147 0.250000 Np\n0.700147 0.000000 0.750000 Np\n0.634062 0.000000 0.250000 Ge\n0.634062 0.634062 0.750000 Ge\n0.000000 0.365938 0.750000 Ge\n0.000000 0.634062 0.250000 Ge\n0.365938 0.365938 0.250000 Ge\n0.365938 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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"formula_full": "Np10 Ge8",
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{
"id": "mp-1333398",
"created_at": "2022-09-04T14:40:14.003790Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.446027 0.000000 0.000000\n-4.033952 7.991696 0.000000\n-0.112313 -4.560371 13.968896\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.255353 0.520146 0.331906 Li\n0.796021 0.717801 0.132672 Li\n0.295172 0.216418 0.632377 Li\n0.724773 0.390144 0.460327 Li\n0.225400 0.889029 0.961015 Li\n0.757471 0.018404 0.832975 Li\n0.242657 0.981822 0.167785 Li\n0.773697 0.108361 0.038332 Li\n0.275113 0.611372 0.539138 Li\n0.703027 0.781563 0.367823 Li\n0.204363 0.282032 0.868470 Li\n0.743485 0.480703 0.668082 Li\n0.977659 0.631324 0.325735 Mn\n0.221901 0.363779 0.073652 Mn\n0.281138 0.138252 0.424095 Mn\n0.721361 0.863482 0.575986 Mn\n0.478571 0.128377 0.825881 V\n0.781720 0.637834 0.927080 V\n0.521378 0.871722 0.173732 V\n0.024711 0.372214 0.675345 V\n0.085818 0.623894 0.124714 P\n0.022789 0.271896 0.478094 P\n0.519181 0.479600 0.268300 P\n0.022535 0.979579 0.770652 P\n0.587717 0.124978 0.625842 P\n0.521063 0.770978 0.978490 P\n0.481359 0.231742 0.020254 P\n0.416215 0.875896 0.375736 P\n0.971798 0.016564 0.229470 P\n0.477083 0.519473 0.730573 P\n0.979468 0.732943 0.521199 P\n0.916178 0.375042 0.875806 P\n0.258671 0.796700 0.103761 O\n0.067861 0.572133 0.231750 O\n0.614991 0.825166 0.077108 O\n0.117551 0.326374 0.576407 O\n0.473021 0.633990 0.266678 O\n0.091597 0.476963 0.096763 O\n0.183040 0.301274 0.431748 O\n0.713744 0.550996 0.249954 O\n0.220485 0.052345 0.754449 O\n0.499918 0.364946 0.371455 O\n0.387098 0.380600 0.194115 O\n0.762122 0.295901 0.605278 O\n0.927990 0.672124 0.061480 O\n0.430483 0.173281 0.565228 O\n0.100013 0.112382 0.303773 O\n0.572029 0.072056 0.734217 O\n0.929990 0.397181 0.413460 O\n0.427035 0.894958 0.916090 O\n0.991977 0.124651 0.126186 O\n0.615482 0.418050 0.002795 O\n0.114904 0.916939 0.505222 O\n0.979039 0.135265 0.768873 O\n0.323007 0.199702 0.068198 O\n0.407415 0.023233 0.402352 O\n0.594223 0.977688 0.598346 O\n0.681277 0.806107 0.931829 O\n0.015630 0.856878 0.232238 O\n0.885631 0.089647 0.493096 O\n0.387239 0.587526 0.992903 O\n0.999197 0.863033 0.873273 O\n0.575655 0.110205 0.083188 O\n0.071407 0.608272 0.584379 O\n0.430966 0.928144 0.267365 O\n0.895376 0.884028 0.695444 O\n0.578246 0.833398 0.436875 O\n0.074980 0.327890 0.939083 O\n0.247075 0.703097 0.397197 O\n0.606894 0.613567 0.806384 O\n0.495120 0.632613 0.628208 O\n0.775001 0.942437 0.247600 O\n0.279646 0.445732 0.748789 O\n0.820648 0.701789 0.569895 O\n0.906742 0.519920 0.901128 O\n0.522812 0.363719 0.733142 O\n0.879251 0.673667 0.424754 O\n0.385426 0.177050 0.922143 O\n0.933619 0.426390 0.768061 O\n0.742305 0.202635 0.895803 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.899669482754849,
"density_atomic": 0.08484699826747603,
"volume": 942.8736623988027,
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -492.01664158,
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},
{
"id": "mp-1226051",
"created_at": "2022-09-04T14:40:14.005949Z",
"structure_string": "Cr6 C3 N1\n1.0\n1.401306 4.604046 0.000000\n-1.401306 4.604046 0.000000\n0.000000 0.081269 6.913737\nCr C N\n6 3 1\ndirect\n0.598273 0.598273 0.244952 Cr\n0.401727 0.401727 0.755048 Cr\n0.857462 0.857462 0.434077 Cr\n0.142538 0.142538 0.565923 Cr\n0.852593 0.852593 0.075795 Cr\n0.147407 0.147407 0.924205 Cr\n0.500000 0.500000 0.500000 C\n0.247781 0.247781 0.252636 C\n0.752219 0.752219 0.747364 C\n0.500000 0.500000 0.000000 N\n",
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"total_magnetization": 0.0030519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.030000Z",
"spacegroup": 12
},
{
"id": "mp-753813",
"created_at": "2022-09-04T14:40:14.006390Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.705693 6.130461\n3.672488 0.000000 6.130461\n3.672488 5.705693 0.000000\nCa Cl O\n2 4 12\ndirect\n0.001025 0.498975 0.498975 Ca\n0.751025 0.248975 0.248975 Ca\n0.400935 0.637792 0.989912 Cl\n0.612208 0.849065 0.278640 Cl\n0.260088 0.278640 0.849065 Cl\n0.971360 0.989912 0.637792 Cl\n0.365118 0.517214 0.222215 O\n0.186451 0.897270 0.066172 O\n0.616175 0.628854 0.903174 O\n0.621146 0.633825 0.398203 O\n0.027785 0.354547 0.884882 O\n0.352730 0.063549 0.399893 O\n0.183828 0.399893 0.063549 O\n0.732786 0.884882 0.354547 O\n0.346826 0.398203 0.633825 O\n0.851797 0.903174 0.628854 O\n0.850107 0.066172 0.897270 O\n0.895453 0.222215 0.517214 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.6755705048859997,
"density_atomic": 0.07006168690062611,
"volume": 256.9164517196223,
"volume_molar": 8.595483532307274,
"formula_full": "Ca2 Cl4 O12",
"formula_reduced": "Ca(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -92.08968579,
"energy_per_atom": -5.116093655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.84568579,
"band_gap": 5.0397,
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"total_magnetization": 0.0006123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.481000Z",
"spacegroup": 43
},
{
"id": "mp-866192",
"created_at": "2022-09-04T14:40:14.008449Z",
"structure_string": "Li2 Yb1 Sn1\n1.0\n0.000000 3.453121 3.453121\n3.453121 0.000000 3.453121\n3.453121 3.453121 0.000000\nLi Yb Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Sn"
],
"chemical_system": "Li-Sn-Yb",
"density": 6.162863309386871,
"density_atomic": 0.04857296401763277,
"volume": 82.35033790706977,
"volume_molar": 12.398133162748449,
"formula_full": "Li2 Yb1 Sn1",
"formula_reduced": "Li2YbSn",
"formula_anonymous": "ABC2",
"energy": -11.38742805,
"energy_per_atom": -2.8468570125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.38742805,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.062000Z",
"spacegroup": 225
}
]
}