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{
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"results": [
{
"id": "mp-867188",
"created_at": "2022-09-04T14:39:15.437298Z",
"structure_string": "Rb2 Np2 Cu2 S6\n1.0\n2.005677 -7.295397 0.000000\n2.005677 7.295397 0.000000\n0.000000 0.000000 10.266086\nRb Np Cu S\n2 2 2 6\ndirect\n0.741643 0.258357 0.250000 Rb\n0.258357 0.741643 0.750000 Rb\n0.000000 0.000000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.465085 0.534915 0.250000 Cu\n0.534915 0.465085 0.750000 Cu\n0.382334 0.617666 0.440526 S\n0.055279 0.944721 0.250000 S\n0.382334 0.617666 0.059474 S\n0.617666 0.382334 0.940526 S\n0.944721 0.055279 0.750000 S\n0.617666 0.382334 0.559474 S\n",
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"elements": [
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],
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"formula_full": "Rb2 Np2 Cu2 S6",
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"spacegroup": 63
},
{
"id": "mp-1198189",
"created_at": "2022-09-04T14:43:19.608335Z",
"structure_string": "Rb6 Np2 H16 O18\n1.0\n-0.173277 0.000000 7.936841\n-6.217970 5.613929 0.251415\n-6.217970 -5.613929 0.251415\nRb Np H O\n6 2 16 18\ndirect\n0.460381 0.707385 0.887152 Rb\n0.039619 0.112848 0.292615 Rb\n0.539619 0.292615 0.112848 Rb\n0.960381 0.887152 0.707385 Rb\n0.250000 0.561207 0.438793 Rb\n0.750000 0.438793 0.561207 Rb\n0.000000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.092749 0.825985 0.058752 H\n0.407251 0.941248 0.174015 H\n0.907251 0.174015 0.941248 H\n0.592749 0.058752 0.825985 H\n0.311254 0.432411 0.780354 H\n0.188746 0.219646 0.567589 H\n0.688746 0.567589 0.219646 H\n0.811254 0.780354 0.432411 H\n0.442593 0.281368 0.755172 H\n0.057407 0.244828 0.718632 H\n0.557407 0.718632 0.244828 H\n0.942593 0.755172 0.281368 H\n0.658800 0.959864 0.100903 H\n0.841200 0.899097 0.040136 H\n0.341200 0.040136 0.899097 H\n0.158800 0.100903 0.959864 H\n0.128363 0.573021 0.807449 O\n0.371637 0.192551 0.426979 O\n0.871637 0.426979 0.192551 O\n0.628363 0.807449 0.573021 O\n0.794847 0.547019 0.894545 O\n0.705153 0.105455 0.452981 O\n0.205153 0.452981 0.105455 O\n0.294847 0.894545 0.547019 O\n0.989761 0.765889 0.084852 O\n0.510239 0.915148 0.234111 O\n0.010239 0.234111 0.915148 O\n0.489761 0.084852 0.765889 O\n0.430261 0.402115 0.752681 O\n0.069739 0.247319 0.597885 O\n0.569739 0.597885 0.247319 O\n0.930261 0.752681 0.402115 O\n0.750000 0.986569 0.013431 O\n0.250000 0.013431 0.986569 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Np-O-Rb",
"density": 3.872039478812097,
"density_atomic": 0.07586467777855685,
"volume": 553.6173253459899,
"volume_molar": 7.938003477162541,
"formula_full": "Rb6 Np2 H16 O18",
"formula_reduced": "Rb3NpH8O9",
"formula_anonymous": "AB3C8D9",
"energy": -253.70014237,
"energy_per_atom": -6.040479580238095,
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"energy_uncorrected": -241.33414237,
"band_gap": 1.6067,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.569000Z",
"spacegroup": 15
},
{
"id": "mp-1200179",
"created_at": "2022-09-04T14:44:12.636733Z",
"structure_string": "Rb12 Np4 H16 O28\n1.0\n6.641126 0.000000 -0.129630\n0.000000 11.563719 0.000000\n0.047490 0.000000 12.246992\nRb Np H O\n12 4 16 28\ndirect\n0.793323 0.120883 0.551740 Rb\n0.293323 0.379117 0.051740 Rb\n0.206677 0.879117 0.448260 Rb\n0.706677 0.620883 0.948260 Rb\n0.765822 0.279487 0.258120 Rb\n0.265822 0.220513 0.758120 Rb\n0.234178 0.720513 0.741880 Rb\n0.734178 0.779487 0.241880 Rb\n0.827773 0.961005 0.863580 Rb\n0.327773 0.538995 0.363580 Rb\n0.172227 0.038995 0.136420 Rb\n0.672227 0.461005 0.636420 Rb\n0.781540 0.293857 0.908384 Np\n0.281540 0.206143 0.408384 Np\n0.218460 0.706143 0.091616 Np\n0.718460 0.793857 0.591616 Np\n0.059991 0.481555 0.864199 H\n0.559991 0.018445 0.364199 H\n0.940009 0.518445 0.135801 H\n0.440009 0.981555 0.635801 H\n0.466413 0.120206 0.950848 H\n0.966413 0.379794 0.450848 H\n0.533587 0.879794 0.049152 H\n0.033587 0.620206 0.549152 H\n0.134879 0.456746 0.706577 H\n0.634879 0.043254 0.206577 H\n0.865121 0.543253 0.293423 H\n0.365121 0.956747 0.793423 H\n0.160645 0.422375 0.582393 H\n0.660645 0.077625 0.082393 H\n0.839355 0.577625 0.417607 H\n0.339355 0.922375 0.917607 H\n0.764190 0.206920 0.774770 O\n0.264190 0.293080 0.274770 O\n0.235810 0.793080 0.225230 O\n0.735810 0.706920 0.725230 O\n0.560103 0.387183 0.859720 O\n0.060103 0.112817 0.359720 O\n0.439897 0.612817 0.140280 O\n0.939897 0.887183 0.640280 O\n0.801982 0.384299 0.040009 O\n0.301982 0.115701 0.540009 O\n0.198018 0.615701 0.959991 O\n0.698018 0.884299 0.459991 O\n0.000813 0.199177 0.957615 O\n0.500813 0.300823 0.457614 O\n0.999187 0.800823 0.042385 O\n0.499187 0.699177 0.542385 O\n0.005494 0.419808 0.817306 O\n0.505494 0.080192 0.317306 O\n0.994506 0.580192 0.182694 O\n0.494506 0.919808 0.682694 O\n0.553579 0.168517 0.997147 O\n0.053579 0.331483 0.497147 O\n0.446421 0.831483 0.002853 O\n0.946421 0.668517 0.502853 O\n0.212219 0.479365 0.639437 O\n0.712219 0.020635 0.139437 O\n0.787781 0.520635 0.360563 O\n0.287781 0.979365 0.860563 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Np",
"H",
"O"
],
"chemical_system": "H-Np-O-Rb",
"density": 4.303601475864698,
"density_atomic": 0.06378957315745153,
"volume": 940.5925926467992,
"volume_molar": 9.440634984553943,
"formula_full": "Rb12 Np4 H16 O28",
"formula_reduced": "Rb3NpH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -382.70829863,
"energy_per_atom": -6.3784716438333335,
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"energy_uncorrected": -363.47229863,
"band_gap": 1.5111,
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"updated_at": "2021-11-28T01:36:27.080000Z",
"spacegroup": 14
},
{
"id": "mp-16907",
"created_at": "2022-09-04T14:47:45.054872Z",
"structure_string": "Rb2 Np2 N6 O22\n1.0\n7.058779 -4.835348 0.000000\n7.058779 4.835348 0.000000\n3.746508 0.000000 7.692244\nRb Np N O\n2 2 6 22\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Np\n0.750000 0.750000 0.750000 Np\n0.552329 0.250000 0.947671 N\n0.947671 0.552329 0.250000 N\n0.750000 0.052329 0.447671 N\n0.447671 0.750000 0.052329 N\n0.052329 0.447671 0.750000 N\n0.250000 0.947671 0.552329 N\n0.590012 0.626747 0.051653 O\n0.320624 0.750000 0.179376 O\n0.750000 0.179376 0.320624 O\n0.820624 0.679376 0.250000 O\n0.679376 0.250000 0.820624 O\n0.250000 0.820624 0.679376 O\n0.051653 0.590012 0.626747 O\n0.626747 0.051653 0.590012 O\n0.179376 0.320624 0.750000 O\n0.909988 0.448347 0.873253 O\n0.948347 0.409988 0.373253 O\n0.873253 0.909988 0.448347 O\n0.448347 0.873253 0.909988 O\n0.409988 0.373253 0.948347 O\n0.373253 0.948347 0.409988 O\n0.090012 0.551653 0.126747 O\n0.551653 0.126747 0.090012 O\n0.126747 0.090012 0.551653 O\n0.157940 0.157940 0.157940 O\n0.657940 0.657940 0.657940 O\n0.842060 0.842060 0.842060 O\n0.342060 0.342060 0.342060 O\n",
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"elements": [
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"Np",
"N",
"O"
],
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"density": 3.4183725905072864,
"density_atomic": 0.060941004744548305,
"volume": 525.0980047693204,
"volume_molar": 9.881919054737494,
"formula_full": "Rb2 Np2 N6 O22",
"formula_reduced": "RbNpN3O11",
"formula_anonymous": "ABC3D11",
"energy": -238.95658602,
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"updated_at": "2021-11-28T01:38:20.978000Z",
"spacegroup": 167
},
{
"id": "mp-1219620",
"created_at": "2022-09-04T14:44:11.125675Z",
"structure_string": "Rb4 Os4 N4 O12\n1.0\n5.839521 0.000000 0.000000\n0.000000 5.969030 0.000000\n0.000000 0.000000 14.221574\nRb Os N O\n4 4 4 12\ndirect\n0.971963 0.251441 0.624639 Rb\n0.471963 0.248559 0.375361 Rb\n0.028037 0.751441 0.875361 Rb\n0.528037 0.748559 0.124639 Rb\n0.536452 0.251466 0.870844 Os\n0.036452 0.248534 0.129156 Os\n0.463548 0.751466 0.629156 Os\n0.963548 0.748534 0.370844 Os\n0.487388 0.019044 0.937361 N\n0.987388 0.480956 0.062639 N\n0.512612 0.519044 0.562639 N\n0.012612 0.980956 0.437361 N\n0.345359 0.245910 0.774843 O\n0.845359 0.254090 0.225157 O\n0.654641 0.745910 0.725157 O\n0.154641 0.754090 0.274843 O\n0.825206 0.245231 0.832733 O\n0.325206 0.254769 0.167267 O\n0.174794 0.745231 0.667267 O\n0.674794 0.754769 0.332733 O\n0.516156 0.988478 0.558655 O\n0.016156 0.511522 0.441345 O\n0.483844 0.488478 0.941345 O\n0.983844 0.011522 0.058655 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"N",
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],
"chemical_system": "N-O-Os-Rb",
"density": 4.524962350654721,
"density_atomic": 0.04841529585418218,
"volume": 495.7111089909171,
"volume_molar": 12.438508644329186,
"formula_full": "Rb4 Os4 N4 O12",
"formula_reduced": "RbOsNO3",
"formula_anonymous": "ABCD3",
"energy": -174.08081256999998,
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"updated_at": "2021-11-28T01:36:31.330000Z",
"spacegroup": 19
},
{
"id": "mp-1200086",
"created_at": "2022-09-04T14:39:38.123883Z",
"structure_string": "Rb24 P24 H40 N8\n1.0\n9.744773 0.000000 0.000000\n0.000000 13.063429 0.000000\n0.000000 0.000000 15.417594\nRb P H N\n24 24 40 8\ndirect\n0.898207 0.911398 0.892027 Rb\n0.601793 0.411398 0.107973 Rb\n0.398207 0.088602 0.607973 Rb\n0.101793 0.588602 0.392027 Rb\n0.101793 0.088602 0.107973 Rb\n0.398207 0.588602 0.892027 Rb\n0.601793 0.911398 0.392027 Rb\n0.898207 0.411398 0.607973 Rb\n0.059762 0.588312 0.094232 Rb\n0.440238 0.088312 0.905768 Rb\n0.559762 0.411688 0.405768 Rb\n0.940238 0.911688 0.594232 Rb\n0.940238 0.411688 0.905768 Rb\n0.559762 0.911688 0.094232 Rb\n0.440238 0.588312 0.594232 Rb\n0.059762 0.088312 0.405768 Rb\n0.766115 0.172105 0.762576 Rb\n0.733885 0.672105 0.237424 Rb\n0.266115 0.827895 0.737424 Rb\n0.233885 0.327895 0.262576 Rb\n0.233885 0.827895 0.237424 Rb\n0.266115 0.327895 0.762576 Rb\n0.733885 0.172105 0.262576 Rb\n0.766115 0.672105 0.737424 Rb\n0.046734 0.160643 0.640664 P\n0.453266 0.660643 0.359336 P\n0.546734 0.839357 0.859336 P\n0.953266 0.339357 0.140664 P\n0.953266 0.839357 0.359336 P\n0.546734 0.339357 0.640664 P\n0.453266 0.160643 0.140664 P\n0.046734 0.660643 0.859336 P\n0.128024 0.076444 0.755563 P\n0.371976 0.576444 0.244437 P\n0.628024 0.923556 0.744437 P\n0.871976 0.423556 0.255563 P\n0.871976 0.923556 0.244437 P\n0.628024 0.423556 0.755563 P\n0.371976 0.076444 0.255563 P\n0.128024 0.576444 0.744437 P\n0.066478 0.145082 0.881637 P\n0.433522 0.645082 0.118363 P\n0.566478 0.854918 0.618363 P\n0.933522 0.354918 0.381637 P\n0.933522 0.854918 0.118363 P\n0.566478 0.354918 0.881637 P\n0.433522 0.145082 0.381637 P\n0.066478 0.645082 0.618363 P\n0.158281 0.224971 0.609543 H\n0.341719 0.724971 0.390457 H\n0.658281 0.775029 0.890457 H\n0.841719 0.275029 0.109543 H\n0.841719 0.775029 0.390457 H\n0.658281 0.275029 0.609543 H\n0.341719 0.224971 0.109543 H\n0.158281 0.724971 0.890457 H\n0.176722 0.214092 0.907999 H\n0.323278 0.714092 0.092001 H\n0.676722 0.785908 0.592001 H\n0.823278 0.285908 0.407999 H\n0.823278 0.785908 0.092001 H\n0.676722 0.285908 0.907999 H\n0.323278 0.214092 0.407999 H\n0.176722 0.714092 0.592001 H\n0.826483 0.135879 0.973869 H\n0.673517 0.635879 0.026131 H\n0.326483 0.864121 0.526131 H\n0.173517 0.364121 0.473869 H\n0.173517 0.864121 0.026131 H\n0.326483 0.364121 0.973869 H\n0.673517 0.135879 0.473869 H\n0.826483 0.635879 0.526131 H\n0.797627 0.048357 0.048025 H\n0.702373 0.548357 0.951975 H\n0.297627 0.951643 0.451975 H\n0.202373 0.451643 0.548025 H\n0.202373 0.951643 0.951975 H\n0.297627 0.451643 0.048025 H\n0.702373 0.048357 0.548025 H\n0.797627 0.548357 0.451975 H\n0.687350 0.143526 0.036087 H\n0.812650 0.643526 0.963913 H\n0.187350 0.856474 0.463913 H\n0.312650 0.356474 0.536087 H\n0.312650 0.856474 0.963913 H\n0.187350 0.356474 0.036087 H\n0.812650 0.143526 0.536087 H\n0.687350 0.643526 0.463913 H\n0.749872 0.093501 0.002482 N\n0.750128 0.593501 0.997518 N\n0.249872 0.906499 0.497518 N\n0.250128 0.406499 0.502482 N\n0.250128 0.906499 0.997518 N\n0.249872 0.406499 0.002482 N\n0.750128 0.093501 0.502482 N\n0.749872 0.593501 0.497518 N\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"P",
"H",
"N"
],
"chemical_system": "H-N-P-Rb",
"density": 2.493326183837604,
"density_atomic": 0.048913158981818486,
"volume": 1962.662032024637,
"volume_molar": 12.311903147041658,
"formula_full": "Rb24 P24 H40 N8",
"formula_reduced": "Rb3P3H5N",
"formula_anonymous": "AB3C3D5",
"energy": -397.88869759,
"energy_per_atom": -4.144673933229167,
"energy_above_hull": null,
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"energy_uncorrected": -387.84069759,
"band_gap": 2.1356,
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"updated_at": "2021-11-28T01:34:32.466000Z",
"spacegroup": 61
},
{
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