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{
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"results": [
{
"id": "mp-1222914",
"created_at": "2022-09-04T14:44:08.166997Z",
"structure_string": "Li1 B1 H16 O10\n1.0\n0.052960 0.048282 -6.016757\n-6.498890 -0.062814 0.057525\n-3.199500 5.813348 -0.013110\nLi B H O\n1 1 16 10\ndirect\n0.715610 0.676687 0.663173 Li\n0.292057 0.346036 0.335161 B\n0.444195 0.004425 0.013891 H\n0.223917 0.689597 0.249918 H\n0.292930 0.987401 0.548592 H\n0.213843 0.252374 0.087152 H\n0.956559 0.447027 0.529772 H\n0.954897 0.041891 0.441534 H\n0.957175 0.553016 0.023117 H\n0.610151 0.451782 0.184460 H\n0.701013 0.384293 0.513825 H\n0.700609 0.108044 0.385604 H\n0.222461 0.028918 0.880271 H\n0.804860 0.775403 0.978476 H\n0.778547 0.163586 0.862087 H\n0.783952 0.011272 0.140628 H\n0.321262 0.582666 0.834002 H\n0.320260 0.609182 0.581359 H\n0.277869 0.992590 0.032320 O\n0.386487 0.675787 0.676582 O\n0.730007 0.013034 0.996927 O\n0.540778 0.337071 0.332207 O\n0.811897 0.629683 0.962929 O\n0.809448 0.414877 0.612041 O\n0.810880 0.985265 0.407372 O\n0.204384 0.394331 0.105167 O\n0.211119 0.532426 0.384096 O\n0.204432 0.124337 0.521335 O\n",
"nsites": 28,
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"elements": [
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"B",
"H",
"O"
],
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"density": 1.408940664730011,
"density_atomic": 0.1225417893255708,
"volume": 228.49348091049328,
"volume_molar": 4.914356802804869,
"formula_full": "Li1 B1 H16 O10",
"formula_reduced": "LiB(H8O5)2",
"formula_anonymous": "ABC10D16",
"energy": -153.83739886,
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"updated_at": "2021-11-28T01:36:32.329000Z",
"spacegroup": 1
},
{
"id": "mp-1232377",
"created_at": "2022-09-04T14:43:03.575159Z",
"structure_string": "Ti2 B2 C2\n1.0\n1.414765 -2.450446 0.000000\n1.414765 2.450446 0.000000\n0.000000 0.000000 7.061307\nTi B C\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
"nsites": 6,
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"elements": [
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"C"
],
"chemical_system": "B-C-Ti",
"density": 4.794955214296783,
"density_atomic": 0.12254813816792537,
"volume": 48.96035214976759,
"volume_molar": 4.914102205084483,
"formula_full": "Ti2 B2 C2",
"formula_reduced": "TiBC",
"formula_anonymous": "ABC",
"energy": -50.54737836999999,
"energy_per_atom": -8.424563061666666,
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"energy_uncorrected": -50.54737836999999,
"band_gap": 0.0,
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"total_magnetization": 0.000493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.659000Z",
"spacegroup": 194
},
{
"id": "mp-1104673",
"created_at": "2022-09-04T14:41:24.926663Z",
"structure_string": "Ir3 C12\n1.0\n2.445594 -4.235894 0.000000\n2.445594 4.235894 0.000000\n0.000000 0.000000 5.907154\nIr C\n3 12\ndirect\n0.320220 0.000000 0.833333 Ir\n0.679780 0.679780 0.500000 Ir\n0.000000 0.320220 0.166667 Ir\n0.153055 0.000000 0.333333 C\n0.846945 0.846945 0.000000 C\n0.000000 0.153055 0.666667 C\n0.578700 0.000000 0.333333 C\n0.421300 0.421300 0.000000 C\n0.000000 0.578700 0.666667 C\n0.285475 0.842945 0.188270 C\n0.557470 0.714525 0.854937 C\n0.157055 0.442530 0.521603 C\n0.714525 0.557470 0.145063 C\n0.842945 0.285475 0.811730 C\n0.442530 0.157055 0.478397 C\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ir",
"C"
],
"chemical_system": "C-Ir",
"density": 9.779434240598825,
"density_atomic": 0.12256134727990706,
"volume": 122.38768855684022,
"volume_molar": 4.913572585202219,
"formula_full": "Ir3 C12",
"formula_reduced": "IrC4",
"formula_anonymous": "AB4",
"energy": -118.2161604,
"energy_per_atom": -7.881077360000001,
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"spacegroup": 152
},
{
"id": "mp-24817",
"created_at": "2022-09-04T14:44:11.103248Z",
"structure_string": "Li6 Be6 H18\n1.0\n6.050269 0.000000 0.000000\n-0.040538 6.171939 0.000000\n-0.856479 -1.653919 6.554844\nLi Be H\n6 6 18\ndirect\n0.010723 0.751898 0.004562 Li\n0.989277 0.248102 0.995438 Li\n0.746706 0.073046 0.297330 Li\n0.253294 0.926954 0.702670 Li\n0.761385 0.567757 0.315212 Li\n0.238615 0.432243 0.684788 Li\n0.228058 0.047381 0.324787 Be\n0.771942 0.952619 0.675213 Be\n0.225065 0.618036 0.316491 Be\n0.774935 0.381964 0.683509 Be\n0.434624 0.282543 0.127858 Be\n0.565376 0.717457 0.872142 Be\n0.293683 0.820415 0.269452 H\n0.706317 0.179585 0.730548 H\n0.424212 0.503639 0.260675 H\n0.575788 0.496361 0.739325 H\n0.423027 0.136414 0.264795 H\n0.576973 0.863586 0.735205 H\n0.200047 0.636665 0.520386 H\n0.799953 0.363335 0.479614 H\n0.221209 0.133061 0.535480 H\n0.778791 0.866939 0.464520 H\n0.025988 0.537322 0.184368 H\n0.974012 0.462678 0.815632 H\n0.331122 0.722895 0.888142 H\n0.668878 0.277105 0.111858 H\n0.292907 0.229539 0.938391 H\n0.707093 0.770461 0.061609 H\n0.971840 0.937240 0.804821 H\n0.028160 0.062760 0.195179 H\n",
"nsites": 30,
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"elements": [
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"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7724480508831719,
"density_atomic": 0.12256390376661348,
"volume": 244.7702714914016,
"volume_molar": 4.913470095948786,
"formula_full": "Li6 Be6 H18",
"formula_reduced": "LiBeH3",
"formula_anonymous": "ABC3",
"energy": -104.82570598,
"energy_per_atom": -3.494190199333333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.314000Z",
"spacegroup": 2
},
{
"id": "mp-558733",
"created_at": "2022-09-04T14:41:54.905479Z",
"structure_string": "Si6 O12\n1.0\n2.529328 6.371288 0.000000\n-2.529328 6.371288 0.000000\n0.000000 0.895153 4.556091\nSi O\n6 12\ndirect\n0.691722 0.981197 0.329688 Si\n0.308278 0.018803 0.670312 Si\n0.357809 0.642191 0.250000 Si\n0.981197 0.691722 0.829688 Si\n0.642191 0.357809 0.750000 Si\n0.018803 0.308278 0.170312 Si\n0.963251 0.218748 0.539576 O\n0.302411 0.548571 0.961232 O\n0.218748 0.963251 0.039576 O\n0.697589 0.451429 0.038768 O\n0.860259 0.656572 0.180659 O\n0.343428 0.139741 0.319341 O\n0.139741 0.343428 0.819341 O\n0.036749 0.781252 0.460424 O\n0.656572 0.860259 0.680659 O\n0.548571 0.302411 0.461232 O\n0.781252 0.036749 0.960424 O\n0.451429 0.697589 0.538768 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 4.076679595976442,
"density_atomic": 0.12257946769226304,
"volume": 146.84351579327443,
"volume_molar": 4.912846232224343,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -146.09195918,
"energy_per_atom": -8.116219954444444,
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"updated_at": "2021-11-28T01:35:35.147000Z",
"spacegroup": 15
},
{
"id": "mp-707175",
"created_at": "2022-09-04T14:43:07.391088Z",
"structure_string": "Be4 H24 N8 F16\n1.0\n7.854155 0.000000 0.000000\n0.000000 5.428996 0.000000\n0.000000 0.094161 9.946964\nBe H N F\n4 24 8 16\ndirect\n0.288300 0.773255 0.925854 Be\n0.211700 0.773255 0.425854 Be\n0.788300 0.226745 0.574146 Be\n0.711700 0.226745 0.074146 Be\n0.924046 0.947330 0.755175 H\n0.656746 0.809827 0.839151 H\n0.805360 0.796772 0.965426 H\n0.575954 0.947330 0.255175 H\n0.843254 0.809827 0.339151 H\n0.694640 0.796772 0.465426 H\n0.864952 0.677182 0.686245 H\n0.016784 0.670954 0.812127 H\n0.635048 0.677182 0.186245 H\n0.736370 0.532679 0.881547 H\n0.483216 0.670954 0.312127 H\n0.236370 0.467321 0.618453 H\n0.763630 0.532679 0.381547 H\n0.516784 0.329046 0.687873 H\n0.263630 0.467321 0.118453 H\n0.364952 0.322818 0.813755 H\n0.983216 0.329046 0.187873 H\n0.135048 0.322818 0.313755 H\n0.305360 0.203228 0.534574 H\n0.156746 0.190173 0.660849 H\n0.424046 0.052670 0.744825 H\n0.194640 0.203228 0.034574 H\n0.343254 0.190173 0.160849 H\n0.075954 0.052670 0.244825 H\n0.768928 0.722284 0.871417 N\n0.731072 0.722284 0.371417 N\n0.903901 0.757026 0.775020 N\n0.596099 0.757026 0.275020 N\n0.403901 0.242974 0.724980 N\n0.096099 0.242974 0.224980 N\n0.268928 0.277716 0.628583 N\n0.231072 0.277716 0.128583 N\n0.182018 0.014599 0.910854 F\n0.317982 0.014599 0.410854 F\n0.440818 0.789135 0.821900 F\n0.150043 0.729689 0.572936 F\n0.059182 0.789135 0.321900 F\n0.175687 0.547898 0.882445 F\n0.349957 0.729689 0.072936 F\n0.324313 0.547898 0.382445 F\n0.675687 0.452102 0.617555 F\n0.650043 0.270311 0.927064 F\n0.824313 0.452102 0.117555 F\n0.940818 0.210865 0.678100 F\n0.849957 0.270311 0.427064 F\n0.559182 0.210865 0.178100 F\n0.682018 0.985401 0.589146 F\n0.817982 0.985401 0.089146 F\n",
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"volume": 424.140296405307,
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"formula_full": "Be4 H24 N8 F16",
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"spacegroup": 14
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{
"id": "mp-1096955",
"created_at": "2022-09-04T14:45:17.549667Z",
"structure_string": "Eu1 B12\n1.0\n0.000000 3.756680 3.756680\n3.756680 0.000000 3.756680\n3.756680 3.756680 0.000000\nEu B\n1 12\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.163108 0.500000 B\n0.500000 0.836892 0.500000 B\n0.836892 0.500000 0.500000 B\n0.500000 0.836892 0.163108 B\n0.163108 0.500000 0.836892 B\n0.836892 0.500000 0.163108 B\n0.500000 0.500000 0.836892 B\n0.163108 0.836892 0.500000 B\n0.500000 0.163108 0.836892 B\n0.500000 0.500000 0.163108 B\n0.836892 0.163108 0.500000 B\n0.163108 0.500000 0.500000 B\n",
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"formula_full": "Eu1 B12",
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"energy": -92.41208162,
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{
"id": "mp-626553",
"created_at": "2022-09-04T14:42:21.133759Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.247350 0.000000 0.000000\n0.422729 6.487845 0.000000\n0.148171 0.330655 10.864573\nCa H O\n2 32 20\ndirect\n0.981924 0.979318 0.761081 Ca\n0.029870 0.999635 0.232782 Ca\n0.286237 0.230394 0.653378 H\n0.424582 0.023070 0.627635 H\n0.614734 0.751581 0.661219 H\n0.681652 0.868353 0.535502 H\n0.025267 0.535492 0.636868 H\n0.146665 0.690847 0.549537 H\n0.729277 0.365793 0.656455 H\n0.862440 0.291521 0.537609 H\n0.383449 0.719993 0.138647 H\n0.310653 0.874807 0.022893 H\n0.644352 0.280640 0.157582 H\n0.705614 0.123519 0.049935 H\n0.294239 0.383464 0.143693 H\n0.049011 0.452471 0.126517 H\n0.733760 0.624461 0.151435 H\n0.893928 0.695605 0.043573 H\n0.619493 0.719538 0.357360 H\n0.578282 0.960932 0.352225 H\n0.376053 0.287535 0.349466 H\n0.284784 0.138073 0.454570 H\n0.714413 0.378924 0.357252 H\n0.976657 0.352541 0.344147 H\n0.033594 0.642240 0.372984 H\n0.294154 0.631623 0.359609 H\n0.548284 0.038239 0.884153 H\n0.634243 0.270602 0.876610 H\n0.266482 0.150005 0.856925 H\n0.406879 0.774449 0.865040 H\n0.025991 0.574287 0.864048 H\n0.762389 0.605249 0.866733 H\n0.154934 0.303822 0.945232 H\n0.364326 0.554023 0.710862 H\n0.279874 0.098011 0.613515 O\n0.662447 0.886191 0.627028 O\n0.121820 0.652338 0.638035 O\n0.872382 0.308708 0.628769 O\n0.302317 0.853774 0.116237 O\n0.725098 0.145125 0.138914 O\n0.152226 0.329125 0.120802 O\n0.880498 0.679087 0.135065 O\n0.685669 0.852198 0.379764 O\n0.302696 0.154508 0.363940 O\n0.852659 0.290784 0.382355 O\n0.158666 0.720276 0.388555 O\n0.682941 0.118441 0.887552 O\n0.324770 0.907297 0.875174 O\n0.909578 0.677404 0.882067 O\n0.161248 0.274473 0.856209 O\n0.522790 0.523703 0.719077 O\n0.514221 0.500721 0.188233 O\n0.503585 0.504999 0.325861 O\n0.561856 0.517164 0.853458 O\n",
"nsites": 54,
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],
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"density": 1.6305115850847476,
"density_atomic": 0.12262663032582281,
"volume": 440.36111778102605,
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"formula_full": "Ca2 H32 O20",
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"spacegroup": 1
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{
"id": "mp-980193",
"created_at": "2022-09-04T14:45:14.432455Z",
"structure_string": "Ti2 H4 Pd1\n1.0\n-1.469443 1.469443 6.609014\n1.469443 -1.469443 6.609014\n1.469443 1.469443 -6.609014\nTi H Pd\n2 4 1\ndirect\n0.345598 0.345598 0.000000 Ti\n0.654402 0.654402 0.000000 Ti\n0.867721 0.867721 0.000000 H\n0.132279 0.132279 0.000000 H\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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{
"id": "mp-1194910",
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"structure_string": "Mn4 B8 H32\n1.0\n-3.796637 3.796637 6.221536\n3.796637 -3.796637 6.221536\n3.796637 3.796637 -6.221536\nMn B H\n4 8 32\ndirect\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.147386 0.875000 0.772386 B\n0.647386 0.875000 0.272386 B\n0.125000 0.897386 0.272386 B\n0.625000 0.352614 0.227614 B\n0.602614 0.375000 0.727614 B\n0.102614 0.375000 0.227614 B\n0.125000 0.397386 0.772386 B\n0.625000 0.852614 0.727614 B\n0.132986 0.948092 0.670257 H\n0.632986 0.962729 0.184894 H\n0.198092 0.882986 0.170257 H\n0.698092 0.527836 0.315106 H\n0.617014 0.301908 0.829743 H\n0.117014 0.287271 0.315106 H\n0.551908 0.367014 0.329743 H\n0.051908 0.722164 0.184894 H\n0.777836 0.448092 0.815106 H\n0.277836 0.462729 0.329743 H\n0.212729 0.382986 0.684894 H\n0.712729 0.027836 0.829743 H\n0.972164 0.801908 0.684894 H\n0.472164 0.787271 0.170257 H\n0.537271 0.867014 0.815106 H\n0.037271 0.222164 0.670257 H\n0.248041 0.748423 0.741562 H\n0.748041 0.006479 0.499618 H\n0.998423 0.998041 0.241562 H\n0.498423 0.256861 0.000382 H\n0.501959 0.501577 0.758438 H\n0.001959 0.243521 0.000382 H\n0.751577 0.251959 0.258438 H\n0.251577 0.993139 0.499618 H\n0.506861 0.248423 0.500382 H\n0.006861 0.506479 0.258438 H\n0.256479 0.498041 0.999618 H\n0.756479 0.756861 0.758438 H\n0.243139 0.001577 0.999618 H\n0.743139 0.743521 0.241562 H\n0.493521 0.751959 0.500382 H\n0.993521 0.493139 0.741562 H\n",
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"density": 1.56691213722985,
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"formula_full": "Mn4 B8 H32",
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"updated_at": "2021-11-28T01:36:35.715000Z",
"spacegroup": 142
},
{
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"created_at": "2022-09-04T14:42:24.727442Z",
"structure_string": "Si12 N12 O6\n1.0\n2.337805 4.086295 0.000000\n-2.337805 4.086295 0.000000\n0.000000 0.021432 12.796257\nSi N O\n12 12 6\ndirect\n0.315006 0.328164 0.519917 Si\n0.671836 0.684994 0.980083 Si\n0.684994 0.671836 0.480083 Si\n0.328164 0.315006 0.019917 Si\n0.313255 0.331620 0.813619 Si\n0.668380 0.686745 0.686381 Si\n0.686745 0.668380 0.186381 Si\n0.331620 0.313255 0.313619 Si\n0.998690 0.003623 0.852879 Si\n0.996377 0.001310 0.647121 Si\n0.001310 0.996377 0.147121 Si\n0.003623 0.998690 0.352879 Si\n0.993864 0.708829 0.752162 N\n0.340602 0.019651 0.417022 N\n0.980349 0.659398 0.082978 N\n0.291171 0.006136 0.747838 N\n0.006136 0.291171 0.247838 N\n0.708829 0.993864 0.252162 N\n0.952866 0.371436 0.585247 N\n0.628564 0.047134 0.914753 N\n0.047134 0.628564 0.414753 N\n0.371436 0.952866 0.085247 N\n0.019651 0.340602 0.917022 N\n0.659398 0.980349 0.582978 N\n0.655083 0.332931 0.418173 O\n0.667069 0.344917 0.081827 O\n0.344917 0.667069 0.581827 O\n0.667798 0.332202 0.750000 O\n0.332202 0.667798 0.250000 O\n0.332931 0.655083 0.918173 O\n",
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"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Si",
"density": 4.08269464815473,
"density_atomic": 0.12270727333053373,
"volume": 244.48428512619375,
"volume_molar": 4.907729262126377,
"formula_full": "Si12 N12 O6",
"formula_reduced": "Si2N2O",
"formula_anonymous": "AB2C2",
"energy": -241.27566862000003,
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"updated_at": "2021-11-28T01:35:46.714000Z",
"spacegroup": 15
},
{
"id": "mp-625074",
"created_at": "2022-09-04T14:43:13.326102Z",
"structure_string": "Ni1 H2 O2\n1.0\n1.582425 2.738152 0.000000\n-1.582425 2.738152 0.000000\n0.000000 0.537188 4.701561\nNi H O\n1 2 2\ndirect\n0.048460 0.951540 0.000000 Ni\n0.780208 0.609140 0.579327 H\n0.390860 0.219792 0.420673 H\n0.738393 0.640969 0.783423 O\n0.359031 0.261607 0.216577 O\n",
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"elements": [
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"H",
"O"
],
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"density": 3.7784521346894744,
"density_atomic": 0.12272053642943483,
"volume": 40.74297705563759,
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"formula_full": "Ni1 H2 O2",
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"energy": -28.64708536,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:12.347000Z",
"spacegroup": 5
}
]
}