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"results": [
{
"id": "mp-24830",
"created_at": "2022-09-04T14:44:41.869413Z",
"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.57465205,
"band_gap": 4.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
"id": "mp-1371",
"created_at": "2022-09-04T14:44:41.932762Z",
"structure_string": "Sn12 Pd4\n1.0\n3.286039 -8.739739 0.000000\n3.286039 8.739739 0.000000\n0.000000 0.000000 6.599590\nSn Pd\n12 4\ndirect\n0.160184 0.160184 0.337857 Sn\n0.660184 0.660184 0.162143 Sn\n0.339816 0.339816 0.837857 Sn\n0.839816 0.839816 0.662143 Sn\n0.161725 0.497127 0.170262 Sn\n0.997127 0.661725 0.329738 Sn\n0.338275 0.002873 0.670262 Sn\n0.502873 0.838275 0.829738 Sn\n0.838275 0.502873 0.829738 Sn\n0.002873 0.338275 0.670262 Sn\n0.661725 0.997127 0.329738 Sn\n0.497127 0.161725 0.170262 Sn\n0.914836 0.085164 0.000000 Pd\n0.585164 0.414836 0.500000 Pd\n0.085164 0.914836 0.000000 Pd\n0.414836 0.585164 0.500000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn",
"density": 8.104937046016117,
"density_atomic": 0.04220868814953196,
"volume": 379.0688766094101,
"volume_molar": 14.26753832923087,
"formula_full": "Sn12 Pd4",
"formula_reduced": "Sn3Pd",
"formula_anonymous": "AB3",
"energy": -73.51679996,
"energy_per_atom": -4.5947999975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -73.51679996,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0086344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.066000Z",
"spacegroup": 64
},
{
"id": "mp-976292",
"created_at": "2022-09-04T14:44:41.939698Z",
"structure_string": "Na1 Cu1\n1.0\n1.418297 -2.456563 0.000000\n1.418297 2.456563 0.000000\n0.000000 0.000000 4.960376\nNa Cu\n1 1\ndirect\n0.666667 0.333333 0.000000 Na\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 2,
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"elements": [
"Na",
"Cu"
],
"chemical_system": "Cu-Na",
"density": 4.157239761567835,
"density_atomic": 0.05786158309837369,
"volume": 34.565248527674896,
"volume_molar": 10.40783960190205,
"formula_full": "Na1 Cu1",
"formula_reduced": "NaCu",
"formula_anonymous": "AB",
"energy": -4.64179812,
"energy_per_atom": -2.32089906,
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"energy_uncorrected": -4.64179812,
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"is_magnetic": false,
"total_magnetization": 5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.526000Z",
"spacegroup": 187
},
{
"id": "mp-1215795",
"created_at": "2022-09-04T14:44:41.949468Z",
"structure_string": "Zn1 Ni4 O10\n1.0\n-1.418491 -2.457309 0.001231\n-8.643925 4.993512 -4.333908\n1.465152 -2.482128 -4.367211\nZn Ni O\n1 4 10\ndirect\n0.400000 0.800000 0.200000 Zn\n0.004592 0.007415 0.990540 Ni\n0.601183 0.202335 0.797637 Ni\n0.198817 0.397665 0.602363 Ni\n0.795408 0.592585 0.409460 Ni\n0.982922 0.181471 0.034635 O\n0.580558 0.376416 0.839211 O\n0.176378 0.571389 0.647707 O\n0.772300 0.764649 0.457666 O\n0.386510 0.988991 0.227033 O\n0.219442 0.223584 0.560789 O\n0.817078 0.418529 0.365365 O\n0.413490 0.611009 0.172967 O\n0.027700 0.835351 0.942334 O\n0.623622 0.028611 0.752293 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 4.943429342007979,
"density_atomic": 0.0970389216171817,
"volume": 154.57715059092436,
"volume_molar": 6.205902394255092,
"formula_full": "Zn1 Ni4 O10",
"formula_reduced": "Zn(Ni2O5)2",
"formula_anonymous": "AB4C10",
"energy": -83.93689760000001,
"energy_per_atom": -5.595793173333334,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:45.515000Z",
"spacegroup": 12
},
{
"id": "mp-758137",
"created_at": "2022-09-04T14:44:41.039864Z",
"structure_string": "Li6 Ti1 Cr3 P6 O24\n1.0\n8.482826 -0.255364 -0.174642\n4.280639 7.422001 -0.172867\n4.282689 2.407065 6.998571\nLi Ti Cr P O\n6 1 3 6 24\ndirect\n0.027090 0.005552 0.997314 Li\n0.749239 0.152553 0.349313 Li\n0.474344 0.503590 0.496398 Li\n0.265048 0.845550 0.657997 Li\n0.658380 0.264195 0.839912 Li\n0.842265 0.659367 0.261930 Li\n0.853629 0.852713 0.851607 Ti\n0.142258 0.145313 0.139131 Cr\n0.358327 0.361296 0.355411 Cr\n0.644309 0.646992 0.646256 Cr\n0.049590 0.749303 0.446993 P\n0.445865 0.050973 0.748355 P\n0.749814 0.450443 0.045984 P\n0.250820 0.539050 0.960480 P\n0.541193 0.964154 0.251115 P\n0.958393 0.249547 0.534778 P\n0.131808 0.286783 0.498287 O\n0.295950 0.513201 0.124223 O\n0.052376 0.921018 0.265298 O\n0.531707 0.124301 0.293155 O\n0.238884 0.590159 0.433110 O\n0.010046 0.806724 0.613238 O\n0.257629 0.076207 0.907532 O\n0.455022 0.233202 0.576891 O\n0.591963 0.433548 0.239630 O\n0.199788 0.378655 0.989856 O\n0.089253 0.734207 0.930465 O\n0.370749 0.004935 0.207694 O\n0.613221 0.006395 0.809127 O\n0.906307 0.257398 0.072877 O\n0.810615 0.612336 0.008126 O\n0.413017 0.562900 0.768389 O\n0.561290 0.772726 0.413047 O\n0.733059 0.930412 0.087172 O\n0.972327 0.200716 0.377363 O\n0.768779 0.412655 0.562201 O\n0.470472 0.892185 0.694390 O\n0.932623 0.087271 0.729741 O\n0.693633 0.477874 0.888306 O\n0.888917 0.692604 0.477909 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-Ti",
"density": 2.9706934221472716,
"density_atomic": 0.0877678757534689,
"volume": 455.74761445014303,
"volume_molar": 6.861440713132429,
"formula_full": "Li6 Ti1 Cr3 P6 O24",
"formula_reduced": "Li6TiCr3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -306.61161654,
"energy_per_atom": -7.6652904135,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -284.12661654,
"band_gap": 0.0,
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"total_magnetization": 10.0009816,
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"updated_at": "2021-11-28T01:36:59.142000Z",
"spacegroup": 1
},
{
"id": "mp-1207549",
"created_at": "2022-09-04T14:44:41.051609Z",
"structure_string": "Zn2 Ru4 Br14 N12\n1.0\n-7.710324 0.000000 0.744618\n-0.207808 0.000000 -10.680003\n0.000000 -10.389928 0.000000\nZn Ru Br N\n2 4 14 12\ndirect\n0.242051 0.525788 0.750000 Zn\n0.757949 0.474212 0.250000 Zn\n0.714949 0.173144 0.750000 Ru\n0.285051 0.826856 0.250000 Ru\n0.856398 0.846335 0.750000 Ru\n0.143602 0.153665 0.250000 Ru\n0.033581 0.103572 0.750000 Br\n0.966419 0.896428 0.250000 Br\n0.638487 0.578923 0.438130 Br\n0.361513 0.421077 0.561870 Br\n0.361513 0.421077 0.938130 Br\n0.638487 0.578923 0.061870 Br\n0.676017 0.966910 0.920812 Br\n0.323983 0.033090 0.079188 Br\n0.323983 0.033090 0.420812 Br\n0.676017 0.966910 0.579188 Br\n0.277861 0.752985 0.750000 Br\n0.722139 0.247015 0.250000 Br\n0.928208 0.469071 0.750000 Br\n0.071792 0.530929 0.250000 Br\n0.016970 0.828716 0.877850 N\n0.983030 0.171284 0.122150 N\n0.983030 0.171284 0.377850 N\n0.016970 0.828716 0.622150 N\n0.752952 0.276872 0.879986 N\n0.247048 0.723128 0.120014 N\n0.247048 0.723128 0.379986 N\n0.752952 0.276872 0.620014 N\n0.734342 0.706325 0.750000 N\n0.265658 0.293675 0.250000 N\n0.482782 0.134788 0.750000 N\n0.517218 0.865212 0.250000 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Ru",
"Br",
"N"
],
"chemical_system": "Br-N-Ru-Zn",
"density": 3.5292801562651324,
"density_atomic": 0.037331730066966856,
"volume": 857.179668410689,
"volume_molar": 16.131426936810296,
"formula_full": "Zn2 Ru4 Br14 N12",
"formula_reduced": "ZnRu2Br7N6",
"formula_anonymous": "AB2C6D7",
"energy": -146.06716271,
"energy_per_atom": -4.5645988346875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -134.25916271,
"band_gap": 0.0348,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.741000Z",
"spacegroup": 11
},
{
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}