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{
"id": "mp-2245",
"created_at": "2022-09-04T14:41:02.703595Z",
"structure_string": "Si12 N16\n1.0\n3.904593 -6.762954 0.000000\n3.904593 6.762954 0.000000\n0.000000 0.000000 5.659951\nSi N\n12 16\ndirect\n0.512077 0.429649 0.660804 Si\n0.570351 0.082428 0.660804 Si\n0.917572 0.487923 0.660804 Si\n0.429649 0.512077 0.160804 Si\n0.082428 0.570351 0.160804 Si\n0.487923 0.917572 0.160804 Si\n0.167295 0.913861 0.452554 Si\n0.086139 0.253434 0.452554 Si\n0.746566 0.832705 0.452554 Si\n0.913861 0.167295 0.952554 Si\n0.253434 0.086139 0.952554 Si\n0.832705 0.746566 0.952554 Si\n0.610045 0.954564 0.433561 N\n0.045436 0.655481 0.433561 N\n0.344519 0.389955 0.433561 N\n0.954564 0.610045 0.933561 N\n0.655481 0.045436 0.933561 N\n0.389955 0.344519 0.933561 N\n0.318861 0.004342 0.698618 N\n0.995658 0.314519 0.698618 N\n0.685481 0.681139 0.698618 N\n0.004342 0.318861 0.198618 N\n0.314519 0.995658 0.198618 N\n0.681139 0.685481 0.198618 N\n0.666667 0.333333 0.605230 N\n0.333333 0.666667 0.105230 N\n0.000000 0.000000 0.453258 N\n0.000000 0.000000 0.953258 N\n",
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"formula_full": "Si12 N16",
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},
{
"id": "mp-1223410",
"created_at": "2022-09-04T14:41:06.617634Z",
"structure_string": "K1 Na3 Mg4 F12\n1.0\n7.895122 0.000000 0.000000\n0.000000 5.546284 0.000000\n0.000000 0.020352 5.611052\nK Na Mg F\n1 3 4 12\ndirect\n0.500000 0.495591 0.519959 K\n0.500000 0.007231 0.034839 Na\n0.000000 0.501473 0.463111 Na\n0.000000 0.001026 0.971684 Na\n0.244754 0.000059 0.501565 Mg\n0.754433 0.499352 0.997747 Mg\n0.755246 0.000059 0.501565 Mg\n0.245567 0.499352 0.997747 Mg\n0.288304 0.203392 0.795516 F\n0.731424 0.281396 0.280365 F\n0.792065 0.786605 0.213206 F\n0.209635 0.707394 0.708680 F\n0.207935 0.786605 0.213206 F\n0.790365 0.707394 0.708680 F\n0.711696 0.203392 0.795516 F\n0.268576 0.281396 0.280365 F\n0.500000 0.575622 0.000363 F\n0.500000 0.958828 0.471120 F\n0.000000 0.426104 0.011724 F\n0.000000 0.077729 0.533043 F\n",
"nsites": 20,
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"elements": [
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"Mg",
"F"
],
"chemical_system": "F-K-Mg-Na",
"density": 2.928201213185466,
"density_atomic": 0.08140006519529273,
"volume": 245.70004891294087,
"volume_molar": 7.398201396463075,
"formula_full": "K1 Na3 Mg4 F12",
"formula_reduced": "KNa3Mg4F12",
"formula_anonymous": "AB3C4D12",
"energy": -104.35763007999998,
"energy_per_atom": -5.217881503999999,
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"updated_at": "2021-11-28T01:34:58.581000Z",
"spacegroup": 6
},
{
"id": "mp-1026731",
"created_at": "2022-09-04T14:41:01.018675Z",
"structure_string": "Cs1 Rb1 Mg14\n1.0\n6.741929 0.025673 0.000000\n-3.348731 5.800172 0.000000\n0.000000 0.000000 11.293229\nCs Rb Mg\n1 1 14\ndirect\n0.287739 0.893869 0.125000 Cs\n0.281591 0.390795 0.125000 Rb\n0.101392 0.300695 0.625000 Mg\n0.101762 0.800881 0.625000 Mg\n0.784052 0.394590 0.125000 Mg\n0.645300 0.322786 0.625000 Mg\n0.784052 0.889461 0.125000 Mg\n0.645300 0.822513 0.625000 Mg\n0.296924 0.151254 0.422890 Mg\n0.296924 0.151254 0.827110 Mg\n0.296924 0.645671 0.422890 Mg\n0.296924 0.645671 0.827110 Mg\n0.797497 0.148749 0.379042 Mg\n0.797497 0.148749 0.870958 Mg\n0.793062 0.646531 0.380342 Mg\n0.793062 0.646531 0.869658 Mg\n",
"nsites": 16,
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"elements": [
"Cs",
"Rb",
"Mg"
],
"chemical_system": "Cs-Mg-Rb",
"density": 2.095977965211099,
"density_atomic": 0.0361512268813187,
"volume": 442.58525588983724,
"volume_molar": 16.65819193293262,
"formula_full": "Cs1 Rb1 Mg14",
"formula_reduced": "CsRbMg14",
"formula_anonymous": "ABC14",
"energy": -20.91304972,
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"total_magnetization": 1.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.543000Z",
"spacegroup": 38
},
{
"id": "mp-559136",
"created_at": "2022-09-04T14:41:02.710861Z",
"structure_string": "Ca4 H32 N8 O40\n1.0\n9.304103 0.000000 0.000000\n0.000000 6.310415 0.000000\n0.000000 4.405790 14.394122\nCa H N O\n4 32 8 40\ndirect\n0.405094 0.816015 0.635141 Ca\n0.094906 0.816015 0.135141 Ca\n0.594906 0.183985 0.364859 Ca\n0.905094 0.183985 0.864859 Ca\n0.287025 0.243076 0.111958 H\n0.366682 0.533095 0.150308 H\n0.627942 0.917273 0.931037 H\n0.613605 0.904754 0.234785 H\n0.113605 0.095246 0.265215 H\n0.583371 0.587660 0.520350 H\n0.676999 0.359924 0.953563 H\n0.384080 0.535878 0.374892 H\n0.372058 0.082727 0.068963 H\n0.884080 0.464122 0.125108 H\n0.127942 0.082727 0.568963 H\n0.449849 0.965577 0.236603 H\n0.323001 0.640076 0.046437 H\n0.212975 0.243076 0.611958 H\n0.866682 0.466905 0.349692 H\n0.115920 0.535878 0.874892 H\n0.787025 0.756924 0.388042 H\n0.872058 0.917273 0.431037 H\n0.712975 0.756924 0.888042 H\n0.916629 0.587660 0.020350 H\n0.886395 0.904754 0.734785 H\n0.823001 0.359924 0.453563 H\n0.633318 0.466905 0.849692 H\n0.550151 0.034423 0.763397 H\n0.949849 0.034423 0.263397 H\n0.083371 0.412340 0.979650 H\n0.416629 0.412340 0.479650 H\n0.050151 0.965577 0.736603 H\n0.615920 0.464122 0.625108 H\n0.176999 0.640076 0.546437 H\n0.133318 0.533095 0.650308 H\n0.386395 0.095246 0.765215 H\n0.374832 0.546235 0.835635 N\n0.874832 0.453765 0.664365 N\n0.625168 0.453765 0.164365 N\n0.735293 0.998432 0.588608 N\n0.764707 0.998432 0.088608 N\n0.264707 0.001568 0.411392 N\n0.125168 0.546235 0.335635 N\n0.235293 0.001568 0.911392 N\n0.646990 0.079128 0.053331 O\n0.462361 0.059062 0.726001 O\n0.380875 0.450613 0.920264 O\n0.957313 0.553830 0.082579 O\n0.727100 0.872797 0.670730 O\n0.717465 0.442572 0.892757 O\n0.353010 0.920872 0.946669 O\n0.199166 0.084515 0.616512 O\n0.237107 0.650072 0.296996 O\n0.537639 0.940938 0.273999 O\n0.782535 0.442572 0.392757 O\n0.542687 0.553830 0.582579 O\n0.118946 0.957397 0.959468 O\n0.853010 0.079128 0.553331 O\n0.119125 0.450613 0.420264 O\n0.042687 0.446170 0.917421 O\n0.016826 0.546117 0.282224 O\n0.262893 0.650072 0.796996 O\n0.381054 0.957397 0.459468 O\n0.146990 0.920872 0.446669 O\n0.037639 0.059062 0.226001 O\n0.619125 0.549387 0.079736 O\n0.762893 0.349928 0.703004 O\n0.962361 0.940938 0.773999 O\n0.699166 0.915485 0.883488 O\n0.880875 0.549387 0.579736 O\n0.300834 0.084515 0.116512 O\n0.881054 0.042603 0.040532 O\n0.772900 0.872797 0.170730 O\n0.282535 0.557428 0.107243 O\n0.457313 0.446170 0.417421 O\n0.516826 0.453883 0.217776 O\n0.483174 0.546117 0.782224 O\n0.217465 0.557428 0.607243 O\n0.227100 0.127203 0.829270 O\n0.983174 0.453883 0.717776 O\n0.737107 0.349928 0.203004 O\n0.272900 0.127203 0.329270 O\n0.618946 0.042603 0.540532 O\n0.800834 0.915485 0.383488 O\n",
"nsites": 84,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.8559977371911187,
"density_atomic": 0.09939434496539226,
"volume": 845.1185027603697,
"volume_molar": 6.058836407742136,
"formula_full": "Ca4 H32 N8 O40",
"formula_reduced": "CaH8(NO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -496.01928744,
"energy_per_atom": -5.904991517142857,
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"updated_at": "2021-11-28T01:35:14.429000Z",
"spacegroup": 14
},
{
"id": "mp-5419",
"created_at": "2022-09-04T14:41:01.116397Z",
"structure_string": "Li1 Ga2 Ir1\n1.0\n0.000000 3.050575 3.050575\n3.050575 0.000000 3.050575\n3.050575 3.050575 0.000000\nLi Ga Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ir"
],
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"density": 9.902983730614379,
"density_atomic": 0.07045062904201845,
"volume": 56.77734967581771,
"volume_molar": 8.548029793187865,
"formula_full": "Li1 Ga2 Ir1",
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"formula_anonymous": "ABC2",
"energy": -18.80906456,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.386000Z",
"spacegroup": 225
},
{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
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"spacegroup": 14
},
{
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