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{
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{
"id": "mp-1224059",
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"structure_string": "Hf2 Co1 Cu1 Sn2\n1.0\n-2.178199 -3.773086 -0.000184\n-2.178199 3.773086 0.000184\n0.000000 -0.000330 -6.765588\nHf Co Cu Sn\n2 1 1 2\ndirect\n0.000008 0.999992 0.495514 Hf\n0.999998 0.000002 0.975668 Hf\n0.333321 0.666679 0.836750 Co\n0.666672 0.333328 0.329816 Cu\n0.333346 0.666654 0.224099 Sn\n0.666656 0.333344 0.734154 Sn\n",
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{
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"structure_string": "Nd4 Eu4 Mn4 Cr4 O24\n1.0\n8.883946 0.000000 0.000000\n0.000000 8.692371 0.000000\n0.000000 0.000000 8.923201\nNd Eu Mn Cr O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.251486 0.250536 0.252283 Mn\n0.748514 0.749464 0.252283 Mn\n0.748514 0.250536 0.747717 Mn\n0.251486 0.749464 0.747717 Mn\n0.748061 0.748729 0.748276 Cr\n0.251939 0.251271 0.748276 Cr\n0.251939 0.748729 0.251724 Cr\n0.748061 0.251271 0.251724 Cr\n0.010100 0.221607 0.278629 O\n0.989900 0.778393 0.278629 O\n0.989900 0.221607 0.721371 O\n0.010100 0.778393 0.721371 O\n0.273945 0.014965 0.214993 O\n0.273945 0.985035 0.785007 O\n0.726055 0.985035 0.214993 O\n0.726055 0.014965 0.785007 O\n0.215186 0.274794 0.012001 O\n0.784814 0.274794 0.987999 O\n0.215186 0.725206 0.987999 O\n0.784814 0.725206 0.012001 O\n0.488098 0.276635 0.216666 O\n0.511902 0.723365 0.216666 O\n0.511902 0.276635 0.783334 O\n0.488098 0.723365 0.783334 O\n0.214407 0.485270 0.276717 O\n0.214407 0.514730 0.723283 O\n0.785593 0.514730 0.276717 O\n0.785593 0.485270 0.723283 O\n0.271037 0.220938 0.487482 O\n0.728963 0.220938 0.512518 O\n0.271037 0.779062 0.512518 O\n0.728963 0.779062 0.487482 O\n",
"nsites": 40,
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"O"
],
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"density": 4.811313070439288,
"density_atomic": 0.05804905461415598,
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"volume_molar": 10.37422710848322,
"formula_full": "Nd4 Eu4 Mn4 Cr4 O24",
"formula_reduced": "NdEuMnCrO6",
"formula_anonymous": "ABCDE6",
"energy": -330.8893175,
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},
{
"id": "mp-541221",
"created_at": "2022-09-04T14:42:39.288231Z",
"structure_string": "Ba6 H12 N12 O30\n1.0\n3.587855 -6.214346 0.000000\n3.587855 6.214346 0.000000\n0.000000 0.000000 18.225683\nBa H N O\n6 12 12 30\ndirect\n0.857033 0.431587 0.998008 Ba\n0.425446 0.857033 0.164674 Ba\n0.431587 0.574554 0.831341 Ba\n0.568413 0.425446 0.331341 Ba\n0.574554 0.142967 0.664674 Ba\n0.142967 0.568413 0.498008 Ba\n0.027029 0.170269 0.378499 H\n0.856760 0.027029 0.545165 H\n0.170269 0.143240 0.211832 H\n0.829731 0.856760 0.711832 H\n0.143240 0.972971 0.045165 H\n0.972971 0.829731 0.878499 H\n0.145877 0.103840 0.435269 H\n0.042037 0.145877 0.601936 H\n0.103840 0.957963 0.268603 H\n0.896160 0.042037 0.768603 H\n0.957963 0.854123 0.101936 H\n0.854123 0.896160 0.935269 H\n0.036782 0.246695 0.145303 N\n0.790087 0.036782 0.311969 N\n0.246695 0.209913 0.978636 N\n0.753305 0.790087 0.478636 N\n0.209913 0.963218 0.811969 N\n0.963218 0.753305 0.645303 N\n0.124860 0.570478 0.325063 N\n0.554382 0.124860 0.491729 N\n0.570478 0.445618 0.158396 N\n0.429522 0.554382 0.658396 N\n0.445618 0.875140 0.991729 N\n0.875140 0.429522 0.825063 N\n0.105312 0.437874 0.123324 O\n0.667438 0.105312 0.289990 O\n0.437874 0.332562 0.956657 O\n0.562126 0.667438 0.456657 O\n0.332562 0.894688 0.789990 O\n0.894688 0.562126 0.623324 O\n0.868273 0.105007 0.112894 O\n0.763266 0.868273 0.279560 O\n0.105007 0.236734 0.946227 O\n0.894993 0.763266 0.446227 O\n0.236734 0.131727 0.779560 O\n0.131727 0.894993 0.612894 O\n0.297003 0.596057 0.295537 O\n0.700946 0.297003 0.462204 O\n0.596057 0.299054 0.128871 O\n0.403943 0.700946 0.628871 O\n0.299054 0.702997 0.962204 O\n0.702997 0.403943 0.795537 O\n0.010875 0.617570 0.284778 O\n0.393305 0.010875 0.451444 O\n0.617570 0.606695 0.118111 O\n0.382430 0.393305 0.618111 O\n0.606695 0.989125 0.951444 O\n0.989125 0.382430 0.784778 O\n0.154547 0.231000 0.411727 O\n0.923547 0.154547 0.578394 O\n0.231000 0.076453 0.245060 O\n0.769000 0.923547 0.745060 O\n0.076453 0.845453 0.078394 O\n0.845453 0.769000 0.911727 O\n",
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"elements": [
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"H",
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"O"
],
"chemical_system": "Ba-H-N-O",
"density": 3.032312110074138,
"density_atomic": 0.07382562447293882,
"volume": 812.7259393788579,
"volume_molar": 8.157250010404516,
"formula_full": "Ba6 H12 N12 O30",
"formula_reduced": "BaH2N2O5",
"formula_anonymous": "AB2C2D5",
"energy": -385.4405988,
"energy_per_atom": -6.424009979999999,
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"updated_at": "2021-11-28T01:35:52.599000Z",
"spacegroup": 169
},
{
"id": "mp-1228104",
"created_at": "2022-09-04T14:42:39.451246Z",
"structure_string": "Ca9 Nb2 Ga10 Si6 O42\n1.0\n6.500118 -7.085515 0.000000\n6.500118 7.085515 0.000000\n-1.223516 0.000000 9.537246\nCa Nb Ga Si O\n9 2 10 6 42\ndirect\n0.280373 0.859713 0.858820 Ca\n0.949375 0.524817 0.524900 Ca\n0.616562 0.191536 0.191872 Ca\n0.524817 0.524900 0.949375 Ca\n0.191536 0.191872 0.616562 Ca\n0.859713 0.858820 0.280373 Ca\n0.858820 0.280373 0.859713 Ca\n0.524900 0.949375 0.524817 Ca\n0.191872 0.616562 0.191536 Ca\n0.667121 0.667121 0.667121 Nb\n0.332890 0.332890 0.332890 Nb\n0.330502 0.584656 0.584799 Ga\n0.997038 0.250525 0.247611 Ga\n0.665619 0.917506 0.919940 Ga\n0.917506 0.919940 0.665619 Ga\n0.584656 0.584799 0.330502 Ga\n0.250525 0.247611 0.997037 Ga\n0.919940 0.665619 0.917506 Ga\n0.584799 0.330502 0.584656 Ga\n0.247611 0.997038 0.250525 Ga\n0.999904 0.999904 0.999904 Ga\n0.148920 0.816718 0.484459 Si\n0.816718 0.484459 0.148920 Si\n0.484459 0.148920 0.816718 Si\n0.183666 0.515395 0.850195 Si\n0.850195 0.183666 0.515395 Si\n0.515395 0.850195 0.183666 Si\n0.255588 0.923571 0.591523 O\n0.923571 0.591523 0.255588 O\n0.591523 0.255588 0.923571 O\n0.076971 0.408513 0.743665 O\n0.743665 0.076971 0.408513 O\n0.408513 0.743665 0.076971 O\n0.107518 0.628621 0.952120 O\n0.773507 0.296300 0.618416 O\n0.438518 0.963030 0.286077 O\n0.296300 0.618416 0.773507 O\n0.963030 0.286077 0.438518 O\n0.628621 0.952120 0.107518 O\n0.286077 0.438518 0.963030 O\n0.952120 0.107518 0.628621 O\n0.618416 0.773507 0.296300 O\n0.159455 0.836568 0.315595 O\n0.827018 0.505075 0.980266 O\n0.493364 0.170285 0.647746 O\n0.170285 0.647746 0.493364 O\n0.836568 0.315595 0.159455 O\n0.505075 0.980267 0.827018 O\n0.980266 0.827018 0.505075 O\n0.647746 0.493364 0.170285 O\n0.315595 0.159455 0.836568 O\n0.535238 0.309420 0.392553 O\n0.199399 0.977140 0.060538 O\n0.868287 0.641120 0.725214 O\n0.977140 0.060538 0.199399 O\n0.641120 0.725214 0.868287 O\n0.309420 0.392553 0.535238 O\n0.725214 0.868287 0.641120 O\n0.392553 0.535238 0.309420 O\n0.060538 0.199399 0.977140 O\n0.902344 0.819263 0.042021 O\n0.567267 0.484454 0.710642 O\n0.234149 0.151329 0.378065 O\n0.151329 0.378065 0.234149 O\n0.819263 0.042021 0.902344 O\n0.484454 0.710642 0.567267 O\n0.710642 0.567267 0.484454 O\n0.378065 0.234149 0.151329 O\n0.042021 0.902344 0.819263 O\n",
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"elements": [
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"formula_full": "Ca9 Nb2 Ga10 Si6 O42",
"formula_reduced": "Ca9Nb2Ga10(SiO7)6",
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"energy": -510.92714664,
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"updated_at": "2021-11-28T01:35:49.821000Z",
"spacegroup": 146
},
{
"id": "mp-675115",
"created_at": "2022-09-04T14:42:39.740918Z",
"structure_string": "Co14 Ru4 O24\n1.0\n4.792236 0.068593 3.403449\n-0.434958 5.746617 16.667091\n0.220488 0.011497 15.562140\nCo Ru O\n14 4 24\ndirect\n0.125101 0.297725 0.112070 Co\n0.494199 0.156929 0.011978 Co\n0.508719 0.511700 0.985023 Co\n0.117853 0.613889 0.142127 Co\n0.503828 0.171260 0.497887 Co\n0.499211 0.835402 0.997748 Co\n0.131711 0.964625 0.118360 Co\n0.499031 0.335525 0.497672 Co\n0.496562 0.499220 0.497584 Co\n0.881808 0.057261 0.852347 Co\n0.501694 0.833787 0.498900 Co\n0.878234 0.369700 0.886302 Co\n0.001998 0.833627 0.498964 Co\n0.870964 0.706001 0.876999 Co\n0.480029 0.008351 0.498550 Ru\n0.021242 0.163192 0.495539 Ru\n0.522933 0.660370 0.498297 Ru\n0.979584 0.507368 0.499861 Ru\n0.254865 0.056815 0.269796 O\n0.276233 0.284272 0.209575 O\n0.734415 0.051797 0.289355 O\n0.275476 0.404640 0.251137 O\n0.715509 0.256701 0.253435 O\n0.288360 0.094048 0.732849 O\n0.264475 0.586710 0.254939 O\n0.265274 0.280028 0.712946 O\n0.734418 0.390631 0.282844 O\n0.266876 0.739822 0.251742 O\n0.710823 0.576963 0.262071 O\n0.733754 0.084512 0.740077 O\n0.286866 0.411506 0.744191 O\n0.266974 0.917865 0.254997 O\n0.730253 0.737525 0.256291 O\n0.269755 0.615358 0.708888 O\n0.724646 0.265193 0.744914 O\n0.724015 0.916193 0.258172 O\n0.726430 0.384718 0.787392 O\n0.279086 0.751660 0.739322 O\n0.748109 0.610712 0.728143 O\n0.270952 0.933316 0.738549 O\n0.736966 0.750971 0.741356 O\n0.732772 0.930373 0.744389 O\n",
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"elements": [
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"formula_full": "Co14 Ru4 O24",
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"energy": -309.63359644,
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{
"id": "mp-1100753",
"created_at": "2022-09-04T14:42:40.179094Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.436424 2.612260 0.000000\n-1.436424 2.612260 0.000000\n0.000000 0.041223 38.820324\nLi Mn Co O\n9 2 5 16\ndirect\n0.939764 0.939764 0.814047 Li\n0.318535 0.318535 0.940418 Li\n0.681465 0.681465 0.059582 Li\n0.060236 0.060236 0.185953 Li\n0.440385 0.440385 0.313498 Li\n0.812547 0.812547 0.438109 Li\n0.187453 0.187453 0.561891 Li\n0.559615 0.559615 0.686502 Li\n0.000000 0.000000 0.000000 Li\n0.249726 0.249726 0.750115 Mn\n0.750274 0.750274 0.249885 Mn\n0.627282 0.627282 0.875105 Co\n0.372718 0.372718 0.124895 Co\n0.125294 0.125294 0.375430 Co\n0.500000 0.500000 0.500000 Co\n0.874706 0.874706 0.624570 Co\n0.616388 0.616388 0.779672 O\n0.979003 0.979003 0.901270 O\n0.345780 0.345780 0.032070 O\n0.730785 0.730785 0.152912 O\n0.117188 0.117188 0.279226 O\n0.466818 0.466818 0.404041 O\n0.861039 0.861039 0.527852 O\n0.216765 0.216765 0.653287 O\n0.269215 0.269215 0.847088 O\n0.654220 0.654220 0.967930 O\n0.020997 0.020997 0.098730 O\n0.383612 0.383612 0.220328 O\n0.783235 0.783235 0.346713 O\n0.138961 0.138961 0.472148 O\n0.533182 0.533182 0.595959 O\n0.882812 0.882812 0.720774 O\n",
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"density": 4.120975857018107,
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"volume": 291.3320095765505,
"volume_molar": 5.482632404886423,
"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -205.30726659,
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"spacegroup": 12
},
{
"id": "mp-1120803",
"created_at": "2022-09-04T14:42:43.186883Z",
"structure_string": "K2 Sr1 Cl4\n1.0\n9.110901 -2.664875 0.000000\n9.110901 2.664875 0.000000\n8.331444 0.000000 4.549409\nK Sr Cl\n2 1 4\ndirect\n0.770129 0.770129 0.770129 K\n0.229871 0.229871 0.229871 K\n0.000000 0.000000 0.000000 Sr\n0.890338 0.890338 0.890338 Cl\n0.109662 0.109662 0.109662 Cl\n0.640395 0.640395 0.640395 Cl\n0.359605 0.359605 0.359605 Cl\n",
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"formula_full": "K2 Sr1 Cl4",
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{
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