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{
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"results": [
{
"id": "mp-1228009",
"created_at": "2022-09-04T14:41:26.510638Z",
"structure_string": "Ba1 La3 Sc4 H1 O12\n1.0\n-0.040339 0.000000 5.789692\n5.873393 0.000000 -0.040491\n0.000000 8.295112 0.000000\nBa La Sc H O\n1 3 4 1 12\ndirect\n0.500148 0.477894 0.250000 Ba\n0.982487 0.951901 0.250000 La\n0.484159 0.546112 0.750000 La\n0.014100 0.032878 0.750000 La\n0.995646 0.503793 0.981611 Sc\n0.505143 0.005739 0.500753 Sc\n0.995646 0.503793 0.518389 Sc\n0.505143 0.005739 0.999247 Sc\n0.938863 0.396140 0.250000 H\n0.392430 0.003954 0.250000 O\n0.054641 0.521352 0.250000 O\n0.602535 0.978940 0.750000 O\n0.890982 0.462889 0.750000 O\n0.728928 0.726431 0.034783 O\n0.807109 0.207786 0.441937 O\n0.288817 0.291401 0.563090 O\n0.217685 0.785821 0.942303 O\n0.288817 0.291401 0.936910 O\n0.217685 0.785821 0.557697 O\n0.728928 0.726431 0.465217 O\n0.807109 0.207786 0.058063 O\n",
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"formula_full": "Ba1 La3 Sc4 H1 O12",
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"spacegroup": 6
},
{
"id": "mp-1212585",
"created_at": "2022-09-04T14:44:07.487477Z",
"structure_string": "K4 Ba4 V20 H16 O56\n1.0\n16.810875 0.000000 0.000000\n0.000000 9.441420 0.000000\n0.000000 5.413445 9.463679\nK Ba V H O\n4 4 20 16 56\ndirect\n0.585685 0.792622 0.223497 K\n0.414315 0.207378 0.776503 K\n0.085685 0.207378 0.276503 K\n0.914315 0.792622 0.723497 K\n0.881348 0.314775 0.053225 Ba\n0.118652 0.685225 0.946775 Ba\n0.381348 0.685225 0.446775 Ba\n0.618652 0.314775 0.553225 Ba\n0.806288 0.577591 0.372731 V\n0.193712 0.422409 0.627269 V\n0.306288 0.422409 0.127269 V\n0.693712 0.577591 0.872731 V\n0.938718 0.601222 0.166893 V\n0.061282 0.398778 0.833107 V\n0.438718 0.398778 0.333107 V\n0.561282 0.601222 0.666893 V\n0.417224 0.724517 0.041410 V\n0.582776 0.275483 0.958590 V\n0.917224 0.275483 0.458590 V\n0.082776 0.724517 0.541410 V\n0.952587 0.817342 0.309854 V\n0.047413 0.182658 0.690146 V\n0.452587 0.182658 0.190146 V\n0.547413 0.817342 0.809854 V\n0.569191 0.487965 0.110493 V\n0.430809 0.512035 0.889507 V\n0.069191 0.512035 0.389507 V\n0.930809 0.487965 0.610493 V\n0.393339 0.962716 0.560066 H\n0.606661 0.037284 0.439934 H\n0.893339 0.037284 0.939934 H\n0.106661 0.962716 0.060066 H\n0.244926 0.734491 0.217719 H\n0.755074 0.265509 0.782281 H\n0.744926 0.265509 0.282281 H\n0.255074 0.734491 0.717719 H\n0.732469 0.856030 0.013943 H\n0.267531 0.143970 0.986057 H\n0.232469 0.143970 0.486057 H\n0.767531 0.856030 0.513943 H\n0.727416 0.998741 0.203890 H\n0.272584 0.001259 0.796110 H\n0.227416 0.001259 0.296110 H\n0.772584 0.998741 0.703890 H\n0.595333 0.081699 0.010675 O\n0.404667 0.918301 0.989325 O\n0.095333 0.918301 0.489325 O\n0.904667 0.081699 0.510675 O\n0.961037 0.801311 0.147770 O\n0.038963 0.198689 0.852230 O\n0.461037 0.198689 0.352230 O\n0.538963 0.801311 0.647770 O\n0.950480 0.628446 0.003051 O\n0.049520 0.371554 0.996949 O\n0.450480 0.371554 0.496949 O\n0.549520 0.628446 0.503051 O\n0.930947 0.364677 0.264629 O\n0.069053 0.635323 0.735371 O\n0.430947 0.635323 0.235371 O\n0.569053 0.364677 0.764629 O\n0.846058 0.785318 0.324498 O\n0.153942 0.214682 0.675502 O\n0.346058 0.214682 0.175502 O\n0.653942 0.785318 0.824498 O\n0.559290 0.447095 0.285086 O\n0.440710 0.552905 0.714914 O\n0.059290 0.552905 0.214914 O\n0.940710 0.447095 0.785086 O\n0.538120 0.717556 0.019689 O\n0.461880 0.282444 0.980311 O\n0.038120 0.282444 0.480311 O\n0.961880 0.717556 0.519689 O\n0.708020 0.593205 0.373820 O\n0.291980 0.406795 0.626180 O\n0.208020 0.406795 0.126180 O\n0.791980 0.593205 0.873820 O\n0.668667 0.523917 0.070794 O\n0.331333 0.476083 0.929206 O\n0.168667 0.476083 0.429206 O\n0.831333 0.523917 0.570794 O\n0.315195 0.649888 0.052535 O\n0.684805 0.350112 0.947465 O\n0.815195 0.350112 0.447465 O\n0.184805 0.649888 0.552535 O\n0.566455 0.268855 0.144727 O\n0.433545 0.731145 0.855273 O\n0.066455 0.731145 0.355273 O\n0.933545 0.268855 0.644727 O\n0.833193 0.614103 0.193750 O\n0.166807 0.385897 0.806250 O\n0.333193 0.385897 0.306250 O\n0.666807 0.614103 0.693750 O\n0.946382 0.536169 0.397224 O\n0.053618 0.463831 0.602776 O\n0.446382 0.463831 0.102776 O\n0.553618 0.536169 0.897224 O\n0.961326 0.017950 0.245469 O\n0.038674 0.982050 0.754531 O\n0.461326 0.982050 0.254531 O\n0.538674 0.017950 0.745469 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"Ba",
"V",
"H",
"O"
],
"chemical_system": "Ba-H-K-O-V",
"density": 2.914806748696602,
"density_atomic": 0.06657518202862185,
"volume": 1502.061232923227,
"volume_molar": 9.04562417480282,
"formula_full": "K4 Ba4 V20 H16 O56",
"formula_reduced": "KBaV5(H2O7)2",
"formula_anonymous": "ABC4D5E14",
"energy": -690.5447943099999,
"energy_per_atom": -6.9054479430999995,
"energy_above_hull": null,
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"energy_uncorrected": -618.07279431,
"band_gap": 0.0171999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.697000Z",
"spacegroup": 14
},
{
"id": "mp-995194",
"created_at": "2022-09-04T14:42:03.469844Z",
"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n8.131681 0.000000 0.000000\n0.000000 5.882797 0.000000\n0.000000 2.867829 5.320790\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.230906 0.369772 0.296674 K\n0.730906 0.630228 0.703326 K\n0.483036 0.013869 0.993353 Ba\n0.983036 0.986131 0.006647 Ba\n0.245451 0.701068 0.621301 Si\n0.745451 0.298932 0.378699 Si\n0.009792 0.513460 0.538618 H\n0.509792 0.486540 0.461382 H\n0.238915 0.837357 0.801790 O\n0.738915 0.162643 0.198210 O\n0.236507 0.906413 0.319802 O\n0.736507 0.093587 0.680198 O\n0.402166 0.501795 0.682965 O\n0.902166 0.498205 0.317035 O\n0.070225 0.512462 0.687484 O\n0.570225 0.487538 0.312516 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Ba",
"Si",
"H",
"O"
],
"chemical_system": "Ba-H-K-O-Si",
"density": 3.5166073490039658,
"density_atomic": 0.06286076595035633,
"volume": 254.53078336073474,
"volume_molar": 9.580126282196316,
"formula_full": "K2 Ba2 Si2 H2 O8",
"formula_reduced": "KBaSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -106.7136606,
"energy_per_atom": -6.6696037875,
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"updated_at": "2021-11-28T01:35:42.238000Z",
"spacegroup": 4
},
{
"id": "mp-1182061",
"created_at": "2022-09-04T14:42:23.564258Z",
"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n0.000000 3.922549 3.922549\n3.922549 0.000000 3.922549\n3.922549 3.922549 0.000000\nBa Na H Ir\n1 1 6 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.784973 0.215027 0.215027 H\n0.215027 0.784973 0.215027 H\n0.784973 0.784973 0.215027 H\n0.215027 0.784973 0.784973 H\n0.784973 0.215027 0.784973 H\n0.215027 0.215027 0.784973 H\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
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"elements": [
"Ba",
"Na",
"H",
"Ir"
],
"chemical_system": "Ba-H-Ir-Na",
"density": 4.932893499378352,
"density_atomic": 0.07456025444691518,
"volume": 120.70774257359527,
"volume_molar": 8.076877962222616,
"formula_full": "Ba1 Na1 H6 Ir1",
"formula_reduced": "BaNaH6Ir",
"formula_anonymous": "ABCD6",
"energy": -38.12516286,
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"updated_at": "2021-11-28T01:35:47.089000Z",
"spacegroup": 216
},
{
"id": "mp-643047",
"created_at": "2022-09-04T14:42:21.492771Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n2.767307 -4.793116 0.000000\n2.767307 4.793116 0.000000\n0.000000 0.000000 8.938218\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.357397 Ba\n0.333333 0.666667 0.642603 Ba\n0.187394 0.812606 0.348584 H\n0.625212 0.812606 0.348584 H\n0.187394 0.374788 0.348584 H\n0.812606 0.187394 0.651416 H\n0.374788 0.187394 0.651416 H\n0.812606 0.625212 0.651416 H\n0.527415 0.054830 0.872335 H\n0.527415 0.472585 0.872335 H\n0.945170 0.472585 0.872335 H\n0.472585 0.945170 0.127665 H\n0.472585 0.527415 0.127665 H\n0.054830 0.527415 0.127665 H\n0.666667 0.333333 0.758991 Ir\n0.333333 0.666667 0.241009 Ir\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Ba-H-Ir",
"density": 5.6621115861931,
"density_atomic": 0.07169563270182658,
"volume": 237.11346646037612,
"volume_molar": 8.399592183034846,
"formula_full": "Ba3 H12 Ir2",
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"updated_at": "2021-11-28T01:35:40.906000Z",
"spacegroup": 164
},
{
"id": "mp-1182685",
"created_at": "2022-09-04T14:46:38.935407Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n7.755306 -0.180038 0.456247\n-4.033570 6.986348 0.000000\n0.285555 0.164865 5.294213\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.574338 0.287169 0.289017 Ba\n0.425662 0.712831 0.710983 Ba\n0.612794 0.673895 0.195134 H\n0.612794 0.938899 0.195134 H\n0.191850 0.095925 0.390368 H\n0.387206 0.326105 0.804866 H\n0.387206 0.061101 0.804866 H\n0.808150 0.904075 0.609632 H\n0.680781 0.152717 0.771083 H\n0.680781 0.528064 0.771083 H\n0.828540 0.414270 0.766660 H\n0.319219 0.847283 0.228917 H\n0.319219 0.471936 0.228917 H\n0.171460 0.585730 0.233340 H\n0.581130 0.290565 0.786978 Ir\n0.418870 0.709435 0.213022 Ir\n",
"nsites": 17,
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"elements": [
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"H",
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],
"chemical_system": "Ba-H-Ir",
"density": 4.764427563013718,
"density_atomic": 0.06032884435291678,
"volume": 281.78892173952414,
"volume_molar": 9.982191478376695,
"formula_full": "Ba3 H12 Ir2",
"formula_reduced": "Ba3(H6Ir)2",
"formula_anonymous": "A2B3C12",
"energy": -68.56588033999999,
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"updated_at": "2021-11-28T01:37:45.678000Z",
"spacegroup": 12
},
{
"id": "mp-1227990",
"created_at": "2022-09-04T14:44:28.277849Z",
"structure_string": "Ba1 H3 I1 O6\n1.0\n3.920646 2.197852 2.456546\n-3.890109 2.112916 2.485545\n-0.058180 -4.398924 2.553507\nBa H I O\n1 3 1 6\ndirect\n0.003514 0.002248 0.002979 Ba\n0.381622 0.649791 0.942943 H\n0.935106 0.399025 0.646368 H\n0.612066 0.062483 0.353874 H\n0.488080 0.507776 0.488212 I\n0.439260 0.758791 0.795290 O\n0.784386 0.420364 0.749911 O\n0.748244 0.789496 0.428150 O\n0.223527 0.255769 0.584104 O\n0.248263 0.570855 0.202998 O\n0.575932 0.213402 0.245172 O\n",
"nsites": 11,
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"elements": [
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"I",
"O"
],
"chemical_system": "Ba-H-I-O",
"density": 4.717094362258582,
"density_atomic": 0.0860221926601209,
"volume": 127.87397832861217,
"volume_molar": 7.000682700328109,
"formula_full": "Ba1 H3 I1 O6",
"formula_reduced": "BaH3IO6",
"formula_anonymous": "ABC3D6",
"energy": -59.58764166,
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"updated_at": "2021-11-28T01:36:41.598000Z",
"spacegroup": 1
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{
"id": "mp-643384",
"created_at": "2022-09-04T14:48:14.670110Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n4.559221 0.000000 0.000000\n0.000000 8.135287 0.000000\n0.000000 0.000000 11.223445\nBa H I O\n4 4 4 4\ndirect\n0.250000 0.689280 0.418958 Ba\n0.250000 0.189280 0.081042 Ba\n0.750000 0.310720 0.581042 Ba\n0.750000 0.810720 0.918958 Ba\n0.250000 0.789745 0.099836 H\n0.250000 0.289745 0.400164 H\n0.750000 0.210255 0.900164 H\n0.750000 0.710255 0.599836 H\n0.750000 0.528855 0.181227 I\n0.750000 0.028855 0.318773 I\n0.250000 0.471145 0.818773 I\n0.250000 0.971145 0.681227 I\n0.250000 0.869066 0.034300 O\n0.250000 0.369066 0.465700 O\n0.750000 0.130934 0.965700 O\n0.750000 0.630934 0.534300 O\n",
"nsites": 16,
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"elements": [
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"density": 4.487398460981544,
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"volume": 416.2839873568477,
"volume_molar": 15.668254799981234,
"formula_full": "Ba4 H4 I4 O4",
"formula_reduced": "BaHIO",
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"spacegroup": 62
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{
"id": "mp-24090",
"created_at": "2022-09-04T14:48:13.108844Z",
"structure_string": "Ba2 H8 I4 O4\n1.0\n3.829951 5.555463 0.000000\n-3.829951 5.555463 0.000000\n0.000000 3.148372 8.218472\nBa H I O\n2 8 4 4\ndirect\n0.595663 0.404337 0.250000 Ba\n0.404337 0.595663 0.750000 Ba\n0.713392 0.139464 0.613335 H\n0.860536 0.286608 0.886665 H\n0.286608 0.860536 0.386665 H\n0.139464 0.713392 0.113335 H\n0.872515 0.280214 0.551904 H\n0.719786 0.127485 0.948096 H\n0.280214 0.872515 0.051904 H\n0.127485 0.719786 0.448096 H\n0.190173 0.226136 0.149216 I\n0.773864 0.809827 0.350784 I\n0.226136 0.190173 0.649216 I\n0.809827 0.773864 0.850784 I\n0.713476 0.277724 0.944762 O\n0.722276 0.286524 0.555238 O\n0.286524 0.722276 0.055238 O\n0.277724 0.713476 0.444762 O\n",
"nsites": 18,
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"elements": [
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"volume": 349.7313406551487,
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"formula_full": "Ba2 H8 I4 O4",
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}