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{
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"results": [
{
"id": "mp-1209654",
"created_at": "2022-09-04T14:46:11.915034Z",
"structure_string": "Rb8 Ce4 Br20\n1.0\n8.792796 0.000000 0.000000\n0.000000 9.473261 0.000000\n0.000000 0.000000 14.115786\nRb Ce Br\n8 4 20\ndirect\n0.947040 0.005044 0.828054 Rb\n0.052960 0.994956 0.171946 Rb\n0.447040 0.994956 0.671946 Rb\n0.052960 0.505044 0.171946 Rb\n0.552960 0.005044 0.328054 Rb\n0.947040 0.494956 0.828054 Rb\n0.552960 0.494956 0.328054 Rb\n0.447040 0.505044 0.671946 Rb\n0.926178 0.750000 0.504026 Ce\n0.073822 0.250000 0.495974 Ce\n0.426178 0.250000 0.995974 Ce\n0.573822 0.750000 0.004026 Ce\n0.120758 0.750000 0.675064 Br\n0.879242 0.250000 0.324936 Br\n0.620758 0.250000 0.824936 Br\n0.379242 0.750000 0.175064 Br\n0.838553 0.042619 0.574206 Br\n0.161447 0.957381 0.425794 Br\n0.338553 0.957381 0.925794 Br\n0.161447 0.542619 0.425794 Br\n0.661447 0.042619 0.074206 Br\n0.838553 0.457381 0.574206 Br\n0.661447 0.457381 0.074206 Br\n0.338553 0.542619 0.925794 Br\n0.585789 0.750000 0.509516 Br\n0.414211 0.250000 0.490484 Br\n0.085789 0.250000 0.990484 Br\n0.914211 0.750000 0.009516 Br\n0.659957 0.750000 0.801453 Br\n0.340043 0.250000 0.198547 Br\n0.159957 0.250000 0.698547 Br\n0.840043 0.750000 0.301453 Br\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Br-Ce-Rb",
"density": 4.014073946274094,
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"volume": 1175.794882913598,
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"formula_full": "Rb8 Ce4 Br20",
"formula_reduced": "Rb2CeBr5",
"formula_anonymous": "AB2C5",
"energy": -134.56696124,
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"spacegroup": 62
},
{
"id": "mp-1103561",
"created_at": "2022-09-04T14:46:11.926681Z",
"structure_string": "Er4 Mg2 Se8\n1.0\n0.000000 5.813576 5.813576\n5.813576 0.000000 5.813576\n5.813576 5.813576 0.000000\nEr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.859521 0.380160 0.380160 Se\n0.380160 0.859521 0.380160 Se\n0.380160 0.380160 0.859521 Se\n0.380160 0.380160 0.380160 Se\n0.390479 0.869840 0.869840 Se\n0.869840 0.390479 0.869840 Se\n0.869840 0.869840 0.390479 Se\n0.869840 0.869840 0.869840 Se\n",
"nsites": 14,
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"elements": [
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"density": 5.701720545196397,
"density_atomic": 0.03562607493882996,
"volume": 392.97059875492954,
"volume_molar": 16.90374471602619,
"formula_full": "Er4 Mg2 Se8",
"formula_reduced": "Er2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.88801751999999,
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"updated_at": "2021-11-28T01:37:27.370000Z",
"spacegroup": 227
},
{
"id": "mp-756434",
"created_at": "2022-09-04T14:46:11.937492Z",
"structure_string": "Li4 Fe2 Ni4 O12\n1.0\n2.554681 -4.205911 0.000000\n2.554681 4.205911 0.000000\n0.000000 0.000000 9.924065\nLi Fe Ni O\n4 2 4 12\ndirect\n0.632743 0.132743 0.750000 Li\n0.867257 0.367257 0.250000 Li\n0.132743 0.632743 0.750000 Li\n0.367257 0.867257 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.835137 0.164863 0.500000 Ni\n0.664863 0.335137 0.000000 Ni\n0.335137 0.664863 0.000000 Ni\n0.164863 0.835137 0.500000 Ni\n0.690516 0.032864 0.107595 O\n0.309484 0.967136 0.892405 O\n0.532864 0.190516 0.392405 O\n0.809484 0.467136 0.607595 O\n0.174479 0.174479 0.595580 O\n0.325521 0.325521 0.095580 O\n0.674479 0.674479 0.904420 O\n0.967136 0.309484 0.892405 O\n0.825521 0.825521 0.404420 O\n0.190516 0.532864 0.392405 O\n0.467136 0.809484 0.607595 O\n0.032864 0.690516 0.107595 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10315881116415673,
"volume": 213.2634115469921,
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"formula_full": "Li4 Fe2 Ni4 O12",
"formula_reduced": "Li2Fe(NiO3)2",
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"energy": -137.72587626,
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"updated_at": "2021-11-28T01:37:27.771000Z",
"spacegroup": 64
},
{
"id": "mp-1096318",
"created_at": "2022-09-04T14:46:11.939259Z",
"structure_string": "Li1 Sc1 Zn2\n1.0\n-5.468998 5.654104 8.137668\n5.468998 -5.654104 8.137668\n5.468998 5.654104 -8.137668\nLi Sc Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.242259 0.242259 Zn\n0.000000 0.757741 0.757741 Zn\n",
"nsites": 4,
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],
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"density": 0.3014335404898126,
"density_atomic": 0.003974005605502261,
"volume": 1006.54110665112,
"volume_molar": 151.53830562448042,
"formula_full": "Li1 Sc1 Zn2",
"formula_reduced": "LiScZn2",
"formula_anonymous": "ABC2",
"energy": -4.79371333,
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"updated_at": "2021-11-28T01:37:23.815000Z",
"spacegroup": 71
},
{
"id": "mp-1111369",
"created_at": "2022-09-04T14:46:11.942335Z",
"structure_string": "K2 Tl1 Pd1 F6\n1.0\n0.000000 4.560358 4.560358\n4.560358 0.000000 4.560358\n4.560358 4.560358 0.000000\nK Tl Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.230449 0.230449 0.769551 F\n0.230449 0.769551 0.769551 F\n0.769551 0.769551 0.230449 F\n0.230449 0.769551 0.230449 F\n0.769551 0.230449 0.769551 F\n0.769551 0.230449 0.230449 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Tl",
"density": 4.403336918895718,
"density_atomic": 0.052719731844212005,
"volume": 189.6823001594588,
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"formula_full": "K2 Tl1 Pd1 F6",
"formula_reduced": "K2TlPdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.92036286,
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"updated_at": "2021-11-28T01:37:21.678000Z",
"spacegroup": 225
},
{
"id": "mp-761656",
"created_at": "2022-09-04T14:46:11.922972Z",
"structure_string": "Li8 Co2 P4 O16\n1.0\n-1.219813 5.183655 0.129630\n-5.110647 -1.241759 6.235494\n4.535318 -0.585138 6.054959\nLi Co P O\n8 2 4 16\ndirect\n0.290319 0.176010 0.349384 Li\n0.290325 0.676003 0.849392 Li\n0.709682 0.823990 0.650617 Li\n0.709674 0.323998 0.150608 Li\n0.562255 0.962171 0.223635 Li\n0.562145 0.462221 0.723571 Li\n0.437742 0.037832 0.776361 Li\n0.437856 0.537780 0.276429 Li\n0.999999 0.499999 0.500000 Co\n0.999998 0.999999 0.999999 Co\n0.817568 0.186319 0.541323 P\n0.817514 0.686287 0.041317 P\n0.182433 0.813681 0.458675 P\n0.182484 0.313712 0.958681 P\n0.678240 0.354411 0.549897 O\n0.678201 0.854425 0.049908 O\n0.321755 0.645594 0.450104 O\n0.321797 0.145578 0.950095 O\n0.675281 0.128748 0.371487 O\n0.675228 0.628735 0.871456 O\n0.324717 0.871249 0.628508 O\n0.324769 0.371264 0.128543 O\n0.190110 0.957517 0.280912 O\n0.190070 0.457544 0.780913 O\n0.809891 0.042478 0.719094 O\n0.809930 0.542453 0.219092 O\n0.093639 0.235430 0.518875 O\n0.093635 0.735489 0.018842 O\n0.906370 0.764570 0.481125 O\n0.906370 0.264510 0.981159 O\n",
"nsites": 30,
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"elements": [
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"P",
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],
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"density_atomic": 0.09589596246312809,
"volume": 312.83903127344877,
"volume_molar": 6.279868938502502,
"formula_full": "Li8 Co2 P4 O16",
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{
"id": "mp-1522426",
"created_at": "2022-09-04T14:46:11.942895Z",
"structure_string": "Ba8 La4 W4 O24\n1.0\n8.743618 -0.000000 0.000000\n-0.000000 8.743618 -0.000000\n0.000000 -0.000000 8.743618\nBa La W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.224539 0.273173 0.479305 O\n0.224539 0.726827 0.520695 O\n0.775461 0.273173 0.520695 O\n0.775461 0.726827 0.479305 O\n0.273173 0.479305 0.224539 O\n0.726827 0.520695 0.224539 O\n0.273173 0.520695 0.775461 O\n0.726827 0.479305 0.775461 O\n0.479305 0.224539 0.273173 O\n0.520695 0.224539 0.726827 O\n0.520695 0.775461 0.273173 O\n0.479305 0.775461 0.726827 O\n0.275461 0.226827 0.020695 O\n0.275461 0.773173 0.979305 O\n0.724539 0.226827 0.979305 O\n0.724539 0.773173 0.020695 O\n0.226827 0.020695 0.275461 O\n0.773173 0.979305 0.275461 O\n0.226827 0.979305 0.724539 O\n0.773173 0.020695 0.724539 O\n0.020695 0.275461 0.226827 O\n0.979305 0.275461 0.773173 O\n0.979305 0.724539 0.226827 O\n0.020695 0.724539 0.773173 O\n",
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"formula_full": "Ba8 La4 W4 O24",
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{
"id": "mp-1078899",
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"structure_string": "Lu4 Ni4\n1.0\n4.080225 0.000000 0.000000\n0.000000 5.308265 0.000000\n0.000000 0.000000 6.909041\nLu Ni\n4 4\ndirect\n0.250000 0.373168 0.679025 Lu\n0.250000 0.126832 0.179025 Lu\n0.750000 0.626832 0.320975 Lu\n0.750000 0.873168 0.820975 Lu\n0.250000 0.876548 0.536451 Ni\n0.250000 0.623452 0.036451 Ni\n0.750000 0.123452 0.463549 Ni\n0.750000 0.376548 0.963549 Ni\n",
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"formula_full": "Lu4 Ni4",
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{
"id": "mp-1034537",
"created_at": "2022-09-04T14:46:11.955636Z",
"structure_string": "Mg14 V1 C1 O16\n1.0\n8.484757 0.000000 0.000000\n0.000000 8.781570 0.000000\n0.000000 0.000000 4.201549\nMg V C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.260132 0.500000 Mg\n0.000000 0.739868 0.500000 Mg\n0.500000 0.251817 0.500000 Mg\n0.500000 0.748183 0.500000 Mg\n0.252651 0.000000 0.500000 Mg\n0.246127 0.500000 0.500000 Mg\n0.747349 0.000000 0.500000 Mg\n0.753873 0.500000 0.500000 Mg\n0.246717 0.255771 0.000000 Mg\n0.246717 0.744229 0.000000 Mg\n0.753283 0.255771 0.000000 Mg\n0.753283 0.744229 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 C\n0.251377 0.000000 0.000000 O\n0.256066 0.500000 0.000000 O\n0.748623 0.000000 0.000000 O\n0.743934 0.500000 0.000000 O\n0.247487 0.251090 0.500000 O\n0.247487 0.748910 0.500000 O\n0.752513 0.251090 0.500000 O\n0.752513 0.748910 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.220899 0.000000 O\n0.000000 0.779101 0.000000 O\n0.500000 0.248898 0.000000 O\n0.500000 0.751102 0.000000 O\n",
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{
"id": "mp-557610",
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"structure_string": "K2 Mn1 F4\n1.0\n-2.125101 2.125101 6.729792\n2.125101 -2.125101 6.729792\n2.125101 2.125101 -6.729792\nK Mn F\n2 1 4\ndirect\n0.353736 0.353736 0.000000 K\n0.646264 0.646264 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.158897 0.158897 0.000000 F\n0.841103 0.841103 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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{
"id": "mp-1095059",
"created_at": "2022-09-04T14:46:11.980700Z",
"structure_string": "In2 Ga2 Se4\n1.0\n-4.070546 4.070546 3.212646\n4.070546 -4.070546 3.212646\n4.070546 4.070546 -3.212646\nIn Ga Se\n2 2 4\ndirect\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.162266 0.662266 0.824532 Se\n0.837734 0.337734 0.175468 Se\n0.337734 0.162266 0.500000 Se\n0.662266 0.837734 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Ga",
"Se"
],
"chemical_system": "Ga-In-Se",
"density": 5.341485022285088,
"density_atomic": 0.03757178152577821,
"volume": 212.92575638211767,
"volume_molar": 16.02836095453226,
"formula_full": "In2 Ga2 Se4",
"formula_reduced": "InGaSe2",
"formula_anonymous": "ABC2",
"energy": -31.3297666,
"energy_per_atom": -3.916220825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.4417666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.594000Z",
"spacegroup": 140
},
{
"id": "mp-1204284",
"created_at": "2022-09-04T14:46:09.529110Z",
"structure_string": "U2 Al40 Cr4\n1.0\n0.000000 7.314522 7.314522\n7.314522 0.000000 7.314522\n7.314522 7.314522 0.000000\nU Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.862616 0.862616 0.137384 Al\n0.137384 0.137384 0.862616 Al\n0.862616 0.137384 0.862616 Al\n0.137384 0.862616 0.137384 Al\n0.137384 0.862616 0.862616 Al\n0.862616 0.137384 0.137384 Al\n0.387384 0.387384 0.112616 Al\n0.112616 0.112616 0.387384 Al\n0.387384 0.112616 0.387384 Al\n0.112616 0.387384 0.112616 Al\n0.112616 0.387384 0.387384 Al\n0.387384 0.112616 0.112616 Al\n0.569198 0.303759 0.303759 Al\n0.303759 0.569198 0.823283 Al\n0.303759 0.823283 0.569198 Al\n0.823283 0.303759 0.303759 Al\n0.303759 0.303759 0.569198 Al\n0.569198 0.823283 0.303759 Al\n0.823283 0.569198 0.303759 Al\n0.303759 0.303759 0.823283 Al\n0.303759 0.569198 0.303759 Al\n0.823283 0.303759 0.569198 Al\n0.569198 0.303759 0.823283 Al\n0.303759 0.823283 0.303759 Al\n0.680802 0.946241 0.946241 Al\n0.946241 0.680802 0.426717 Al\n0.946241 0.426717 0.680802 Al\n0.426717 0.946241 0.946241 Al\n0.946241 0.946241 0.680802 Al\n0.680802 0.426717 0.946241 Al\n0.426717 0.680802 0.946241 Al\n0.946241 0.946241 0.426717 Al\n0.946241 0.680802 0.946241 Al\n0.426717 0.946241 0.680802 Al\n0.680802 0.946241 0.426717 Al\n0.946241 0.426717 0.946241 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-U",
"density": 3.7410058293049047,
"density_atomic": 0.05877193431821243,
"volume": 782.6865073206443,
"volume_molar": 10.246626778342806,
"formula_full": "U2 Al40 Cr4",
"formula_reduced": "U(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -206.18266044000003,
"energy_per_atom": -4.482231748695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.18266044000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8022812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.559000Z",
"spacegroup": 227
}
]
}