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{
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"results": [
{
"id": "mp-753019",
"created_at": "2022-09-04T14:43:09.240379Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.923242 0.000000 0.000000\n-0.128745 8.501061 0.000000\n-2.328587 -3.504070 7.736234\nLi Mn F\n2 4 18\ndirect\n0.037195 0.131368 0.421945 Li\n0.962805 0.868632 0.578055 Li\n0.694378 0.242506 0.759274 Mn\n0.395609 0.669712 0.799758 Mn\n0.604391 0.330288 0.200242 Mn\n0.305622 0.757494 0.240726 Mn\n0.568211 0.674652 0.651115 F\n0.197389 0.963592 0.257189 F\n0.218511 0.775557 0.432047 F\n0.558050 0.467573 0.795549 F\n0.325721 0.139940 0.629441 F\n0.959430 0.652153 0.107637 F\n0.937633 0.446897 0.325647 F\n0.594217 0.269066 0.968176 F\n0.266836 0.869437 0.813695 F\n0.733164 0.130563 0.186305 F\n0.405783 0.730934 0.031824 F\n0.062367 0.553103 0.674353 F\n0.040570 0.347847 0.892363 F\n0.674279 0.860060 0.370559 F\n0.441950 0.532427 0.204451 F\n0.781489 0.224443 0.567953 F\n0.802611 0.036408 0.742811 F\n0.431789 0.325348 0.348885 F\n",
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],
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"volume": 323.7829039609698,
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"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
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"spacegroup": 2
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{
"id": "mp-1180577",
"created_at": "2022-09-04T14:43:09.272301Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n10.262388 3.031643 0.000000\n0.000000 3.031643 5.166844\n10.262388 0.000000 5.166844\nNa Np H O\n6 2 4 12\ndirect\n0.382642 0.117358 0.117358 Na\n0.132642 0.867358 0.867358 Na\n0.708357 0.303037 0.111728 Na\n0.876877 0.111728 0.303037 Na\n0.138272 0.373123 0.541643 Na\n0.946963 0.541643 0.373123 Na\n0.716968 0.783032 0.783032 Np\n0.466968 0.533032 0.533032 Np\n0.399026 0.579325 0.883651 H\n0.137997 0.883651 0.579325 H\n0.366349 0.112003 0.850974 H\n0.670675 0.850974 0.112003 H\n0.500498 0.727987 0.103906 O\n0.667609 0.103906 0.727987 O\n0.146094 0.582391 0.749502 O\n0.522013 0.749502 0.582391 O\n0.763469 0.460321 0.843724 O\n0.932485 0.843724 0.460321 O\n0.406276 0.317515 0.486531 O\n0.789679 0.486531 0.317515 O\n0.354699 0.531600 0.010749 O\n0.102952 0.010749 0.531600 O\n0.239251 0.147048 0.895301 O\n0.718400 0.895301 0.147048 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Np",
"H",
"O"
],
"chemical_system": "H-Na-Np-O",
"density": 4.1731003785305,
"density_atomic": 0.07464993054215535,
"volume": 321.5006340353797,
"volume_molar": 8.067175302459596,
"formula_full": "Na6 Np2 H4 O12",
"formula_reduced": "Na3Np(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -161.73179159,
"energy_per_atom": -6.738824649583333,
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"updated_at": "2021-11-28T01:36:00.348000Z",
"spacegroup": 43
},
{
"id": "mp-7386",
"created_at": "2022-09-04T14:43:09.333329Z",
"structure_string": "Na2 Ag2 F8\n1.0\n-2.833920 2.833920 5.355094\n2.833920 -2.833920 5.355094\n2.833920 2.833920 -5.355094\nNa Ag F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.449687 0.949687 0.145277 F\n0.195590 0.695590 0.145277 F\n0.550313 0.050313 0.854723 F\n0.050313 0.195590 0.500000 F\n0.804410 0.304410 0.854723 F\n0.304410 0.449687 0.500000 F\n0.949687 0.804410 0.500000 F\n0.695590 0.550313 0.500000 F\n",
"nsites": 12,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Na",
"density": 3.9933343853293977,
"density_atomic": 0.06975558476283229,
"volume": 172.02923666685297,
"volume_molar": 8.633202317026182,
"formula_full": "Na2 Ag2 F8",
"formula_reduced": "NaAgF4",
"formula_anonymous": "ABC4",
"energy": -47.37247797,
"energy_per_atom": -3.9477064975,
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"total_magnetization": 4.5e-06,
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"updated_at": "2021-11-28T01:36:06.577000Z",
"spacegroup": 140
},
{
"id": "mp-1180674",
"created_at": "2022-09-04T14:43:11.816304Z",
"structure_string": "K1 Zr1 Cu3 Se4\n1.0\n6.209963 0.000000 0.000000\n0.000000 6.209963 0.000000\n0.000000 0.000000 6.209963\nK Zr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.230762 0.230762 0.230762 Se\n0.769238 0.769238 0.230762 Se\n0.230762 0.769238 0.769238 Se\n0.769238 0.230762 0.769238 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
"chemical_system": "Cu-K-Se-Zr",
"density": 4.41555520685564,
"density_atomic": 0.03758161781422278,
"volume": 239.47878041040445,
"volume_molar": 16.024165829606513,
"formula_full": "K1 Zr1 Cu3 Se4",
"formula_reduced": "KZrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.5875493,
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"updated_at": "2021-11-28T01:36:03.599000Z",
"spacegroup": 215
},
{
"id": "mp-23452",
"created_at": "2022-09-04T14:43:11.866548Z",
"structure_string": "Sn12 Br4 F20\n1.0\n12.912742 0.000000 0.000000\n0.000000 4.331121 0.000000\n0.000000 4.353310 12.995032\nSn Br F\n12 4 20\ndirect\n0.124967 0.019238 0.344419 Sn\n0.624967 0.980762 0.155581 Sn\n0.875033 0.980762 0.655581 Sn\n0.375033 0.019238 0.844419 Sn\n0.342587 0.448275 0.132115 Sn\n0.842587 0.551725 0.367885 Sn\n0.657413 0.551725 0.867885 Sn\n0.157413 0.448275 0.632115 Sn\n0.398127 0.540707 0.397821 Sn\n0.898127 0.459293 0.102179 Sn\n0.601873 0.459293 0.602179 Sn\n0.101873 0.540707 0.897821 Sn\n0.124325 0.865398 0.122797 Br\n0.624325 0.134602 0.377203 Br\n0.875675 0.134602 0.877203 Br\n0.375675 0.865398 0.622797 Br\n0.346739 0.140791 0.342252 F\n0.846739 0.859209 0.157748 F\n0.653261 0.859209 0.657748 F\n0.153261 0.140791 0.842252 F\n0.010904 0.624704 0.375858 F\n0.510904 0.375296 0.124142 F\n0.989096 0.375296 0.624142 F\n0.489096 0.624704 0.875858 F\n0.379163 0.912622 0.012211 F\n0.879163 0.087378 0.487789 F\n0.620837 0.087378 0.987789 F\n0.120837 0.912622 0.512211 F\n0.226805 0.585550 0.395428 F\n0.726805 0.414450 0.104572 F\n0.773195 0.414450 0.604572 F\n0.273195 0.585550 0.895428 F\n0.100246 0.744410 0.726503 F\n0.600246 0.255590 0.773497 F\n0.899754 0.255590 0.273497 F\n0.399754 0.744410 0.226503 F\n",
"nsites": 36,
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"elements": [
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"F"
],
"chemical_system": "Br-F-Sn",
"density": 4.8532061953359475,
"density_atomic": 0.04953433725956192,
"volume": 726.7685809816845,
"volume_molar": 12.157507485047676,
"formula_full": "Sn12 Br4 F20",
"formula_reduced": "Sn3BrF5",
"formula_anonymous": "AB3C5",
"energy": -176.77092411,
"energy_per_atom": -4.9103034475000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:04.041000Z",
"spacegroup": 14
},
{
"id": "mp-757155",
"created_at": "2022-09-04T14:43:09.103354Z",
"structure_string": "Nb2 P8 O24\n1.0\n4.284328 6.130760 0.000000\n-4.284328 6.130760 0.000000\n0.000000 4.974948 8.973413\nNb P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.311418 0.320099 0.694921 P\n0.258999 0.726625 0.468916 P\n0.273375 0.741001 0.031084 P\n0.320099 0.311418 0.194921 P\n0.679901 0.688582 0.805079 P\n0.726625 0.258999 0.968916 P\n0.741001 0.273375 0.531084 P\n0.688582 0.679901 0.305079 P\n0.802244 0.658283 0.152176 O\n0.805305 0.330606 0.054962 O\n0.330606 0.805305 0.554962 O\n0.464713 0.668201 0.338878 O\n0.224667 0.505122 0.573397 O\n0.314183 0.131569 0.670963 O\n0.505122 0.224667 0.073397 O\n0.341717 0.197756 0.347824 O\n0.091814 0.843154 0.410443 O\n0.331799 0.535287 0.161122 O\n0.868431 0.685817 0.829037 O\n0.156846 0.908186 0.089557 O\n0.843154 0.091814 0.910443 O\n0.131569 0.314183 0.170963 O\n0.668201 0.464713 0.838878 O\n0.908186 0.156846 0.589557 O\n0.658283 0.802244 0.652176 O\n0.494878 0.775333 0.926603 O\n0.685817 0.868431 0.329037 O\n0.775333 0.494878 0.426603 O\n0.535287 0.331799 0.661122 O\n0.669394 0.194695 0.445038 O\n0.194695 0.669394 0.945038 O\n0.197756 0.341717 0.847824 O\n",
"nsites": 34,
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"elements": [
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"P",
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],
"chemical_system": "Nb-O-P",
"density": 2.880044304269665,
"density_atomic": 0.0721263969076424,
"volume": 471.3946829138974,
"volume_molar": 8.349426864773697,
"formula_full": "Nb2 P8 O24",
"formula_reduced": "Nb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -270.1869138,
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"spacegroup": 15
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{
"id": "mp-972411",
"created_at": "2022-09-04T14:43:09.141729Z",
"structure_string": "Tb3 Yb1\n1.0\n-2.540247 2.540247 5.110435\n2.540247 -2.540247 5.110435\n2.540247 2.540247 -5.110435\nTb Yb\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
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"volume": 131.9075805088125,
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"formula_full": "Tb3 Yb1",
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"formula_anonymous": "AB3",
"energy": -15.04434318,
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"updated_at": "2021-11-28T01:36:03.835000Z",
"spacegroup": 139
},
{
"id": "mp-1185402",
"created_at": "2022-09-04T14:43:09.142553Z",
"structure_string": "Li1 Mn1\n1.0\n2.547761 0.001504 0.003630\n-1.272577 2.207289 -0.003632\n0.006391 -0.003694 4.655817\nLi Mn\n1 1\ndirect\n0.666732 0.333363 0.750007 Li\n0.333272 0.666641 0.249990 Mn\n",
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"formula_full": "Li1 Mn1",
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"energy": -10.31764366,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:05.324000Z",
"spacegroup": 187
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{
"id": "mp-1186284",
"created_at": "2022-09-04T14:43:09.143671Z",
"structure_string": "Nd3 Pa1\n1.0\n-2.499896 2.499896 5.090552\n2.499896 -2.499896 5.090552\n2.499896 2.499896 -5.090552\nNd Pa\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Pa\n",
"nsites": 4,
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"volume": 127.25321187207766,
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"formula_full": "Nd3 Pa1",
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"spacegroup": 139
},
{
"id": "mp-1246143",
"created_at": "2022-09-04T14:43:09.152459Z",
"structure_string": "Rb4 Mg4 N4\n1.0\n10.744728 0.000000 0.000000\n0.000000 3.923039 0.000000\n0.000000 0.000000 6.991870\nRb Mg N\n4 4 4\ndirect\n0.662683 0.250000 0.045040 Rb\n0.162683 0.250000 0.454960 Rb\n0.337317 0.750000 0.954960 Rb\n0.837317 0.750000 0.545040 Rb\n0.538598 0.250000 0.604919 Mg\n0.038598 0.250000 0.895081 Mg\n0.461402 0.750000 0.395081 Mg\n0.961402 0.750000 0.104919 Mg\n0.941942 0.250000 0.170909 N\n0.441942 0.250000 0.329091 N\n0.058058 0.750000 0.829091 N\n0.558058 0.750000 0.670909 N\n",
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"volume": 294.7212132645284,
"volume_molar": 14.79043859364141,
"formula_full": "Rb4 Mg4 N4",
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"spacegroup": 62
},
{
"id": "mp-22976",
"created_at": "2022-09-04T14:43:09.158103Z",
"structure_string": "Rb4 Nb6 Cl18\n1.0\n8.541196 5.349818 0.000000\n-8.541196 5.349818 0.000000\n0.000000 4.405673 8.900531\nRb Nb Cl\n4 6 18\ndirect\n0.052692 0.735172 0.820529 Rb\n0.264828 0.947308 0.179471 Rb\n0.947308 0.264828 0.179471 Rb\n0.735172 0.052692 0.820529 Rb\n0.608410 0.608410 0.631409 Nb\n0.391590 0.391590 0.368591 Nb\n0.453128 0.280570 0.637983 Nb\n0.719430 0.546872 0.362017 Nb\n0.546872 0.719430 0.362017 Nb\n0.280570 0.453128 0.637983 Nb\n0.744316 0.744316 0.792624 Cl\n0.255684 0.255684 0.207376 Cl\n0.815789 0.815789 0.175768 Cl\n0.184211 0.184211 0.824232 Cl\n0.113540 0.318694 0.508039 Cl\n0.681306 0.886460 0.491961 Cl\n0.886460 0.681306 0.491961 Cl\n0.318694 0.113540 0.508039 Cl\n0.296187 0.703813 0.500000 Cl\n0.703813 0.296187 0.500000 Cl\n0.427542 0.631356 0.185206 Cl\n0.368644 0.572458 0.814794 Cl\n0.572458 0.368644 0.814794 Cl\n0.631356 0.427542 0.185206 Cl\n0.392945 0.002904 0.815613 Cl\n0.997096 0.607055 0.184387 Cl\n0.607055 0.997096 0.184387 Cl\n0.002904 0.392945 0.815613 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.138703542828353,
"density_atomic": 0.03442345227412762,
"volume": 813.398951883875,
"volume_molar": 17.494296365289866,
"formula_full": "Rb4 Nb6 Cl18",
"formula_reduced": "Rb2(NbCl3)3",
"formula_anonymous": "A2B3C9",
"energy": -150.56762956999998,
"energy_per_atom": -5.377415341785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.51562957,
"band_gap": 1.0748999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.954000Z",
"spacegroup": 12
},
{
"id": "mp-1209884",
"created_at": "2022-09-04T14:43:09.203770Z",
"structure_string": "P4 H16 Br4 N16\n1.0\n8.851564 0.000000 0.000000\n0.000000 8.851564 0.000000\n0.000000 0.000000 7.339970\nP H Br N\n4 16 4 16\ndirect\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n0.250000 0.250000 0.500000 P\n0.557453 0.117549 0.308679 H\n0.442547 0.882451 0.308679 H\n0.117549 0.442547 0.308679 H\n0.557453 0.882451 0.691321 H\n0.942547 0.382451 0.691321 H\n0.882451 0.557453 0.308679 H\n0.442547 0.117549 0.691321 H\n0.057453 0.617549 0.691321 H\n0.117549 0.557453 0.691321 H\n0.382451 0.057453 0.691321 H\n0.882451 0.442547 0.691321 H\n0.617549 0.942547 0.691321 H\n0.942547 0.617549 0.308679 H\n0.057453 0.382451 0.308679 H\n0.617549 0.057453 0.308679 H\n0.382451 0.942547 0.308679 H\n0.250000 0.250000 0.000000 Br\n0.750000 0.750000 0.000000 Br\n0.250000 0.750000 0.000000 Br\n0.750000 0.250000 0.000000 Br\n0.367593 0.627572 0.400390 N\n0.632407 0.372428 0.400390 N\n0.627572 0.632407 0.400390 N\n0.367593 0.372428 0.599610 N\n0.132407 0.872428 0.599610 N\n0.372428 0.367593 0.400390 N\n0.632407 0.627572 0.599610 N\n0.867593 0.127572 0.599610 N\n0.627572 0.367593 0.599610 N\n0.872428 0.867593 0.599610 N\n0.372428 0.632407 0.599610 N\n0.127572 0.132407 0.599610 N\n0.132407 0.127572 0.400390 N\n0.867593 0.872428 0.400390 N\n0.127572 0.867593 0.400390 N\n0.872428 0.132407 0.400390 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"P",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-N-P",
"density": 1.9742817519453058,
"density_atomic": 0.06955457140479926,
"volume": 575.0880092007872,
"volume_molar": 8.658152351988289,
"formula_full": "P4 H16 Br4 N16",
"formula_reduced": "PH4BrN4",
"formula_anonymous": "ABC4D4",
"energy": -183.20559106,
"energy_per_atom": -4.580139776499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.29359106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.815000Z",
"spacegroup": 125
}
]
}