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{
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"results": [
{
"id": "mp-19181",
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"structure_string": "Ba1 Ho2 Ni1 O5\n1.0\n3.633533 0.000000 -1.075489\n-0.743898 5.157306 -2.513255\n-0.004865 -0.000208 6.659239\nBa Ho Ni O\n1 2 1 5\ndirect\n0.499999 0.500000 0.000000 Ba\n0.296603 0.796603 0.593205 Ho\n0.703398 0.203398 0.406795 Ho\n0.000000 0.000000 0.000000 Ni\n0.500001 0.000000 0.000000 O\n0.150537 0.910587 0.301075 O\n0.849463 0.089412 0.698925 O\n0.849462 0.609511 0.698925 O\n0.150538 0.390487 0.301075 O\n",
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"formula_full": "Ba1 Ho2 Ni1 O5",
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"spacegroup": 71
},
{
"id": "mp-12641",
"created_at": "2022-09-04T14:46:30.944337Z",
"structure_string": "Ba2 Ho1 Nb1 O6\n1.0\n0.000000 4.269614 4.269614\n4.269614 0.000000 4.269614\n4.269614 4.269614 0.000000\nBa Ho Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Nb\n0.762527 0.237473 0.762527 O\n0.237473 0.237473 0.762527 O\n0.762527 0.762527 0.237473 O\n0.762527 0.237473 0.237473 O\n0.237473 0.762527 0.237473 O\n0.237473 0.762527 0.762527 O\n",
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"elements": [
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],
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"density_atomic": 0.06423979743194153,
"volume": 155.6667424207625,
"volume_molar": 9.37447034508495,
"formula_full": "Ba2 Ho1 Nb1 O6",
"formula_reduced": "Ba2HoNbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.91206458000002,
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"updated_at": "2021-11-28T01:37:34.272000Z",
"spacegroup": 225
},
{
"id": "mp-1228250",
"created_at": "2022-09-04T14:47:04.243935Z",
"structure_string": "Ba6 Ho4 Mo2 O18\n1.0\n3.033488 5.276334 0.000000\n-3.033488 5.276334 0.000000\n0.000000 0.095019 14.889313\nBa Ho Mo O\n6 4 2 18\ndirect\n0.667723 0.665784 0.085966 Ba\n0.998438 0.001562 0.750000 Ba\n0.334216 0.332277 0.414034 Ba\n0.332277 0.334216 0.914034 Ba\n0.665784 0.667723 0.585966 Ba\n0.001562 0.998438 0.250000 Ba\n0.332882 0.333538 0.167954 Ho\n0.667118 0.666462 0.832046 Ho\n0.333538 0.332882 0.667954 Ho\n0.666462 0.667118 0.332046 Ho\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.977969 0.543886 0.238900 O\n0.286160 0.885065 0.915700 O\n0.676777 0.189568 0.565467 O\n0.022031 0.456114 0.761100 O\n0.323223 0.810432 0.434533 O\n0.713840 0.114935 0.084300 O\n0.543886 0.977969 0.738900 O\n0.885065 0.286160 0.415700 O\n0.189568 0.676777 0.065467 O\n0.810432 0.323223 0.934533 O\n0.114935 0.713840 0.584300 O\n0.456114 0.022031 0.261100 O\n0.152933 0.152225 0.075063 O\n0.499168 0.500832 0.750000 O\n0.847775 0.847067 0.424937 O\n0.847067 0.847775 0.924937 O\n0.152225 0.152933 0.575063 O\n0.500832 0.499168 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mo",
"O"
],
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"density": 6.84088665539728,
"density_atomic": 0.06294221742865477,
"volume": 476.62763127157234,
"volume_molar": 9.567728952075953,
"formula_full": "Ba6 Ho4 Mo2 O18",
"formula_reduced": "Ba3Ho2MoO9",
"formula_anonymous": "AB2C3D9",
"energy": -236.99754315,
"energy_per_atom": -7.899918105,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:54.788000Z",
"spacegroup": 15
},
{
"id": "mp-1205837",
"created_at": "2022-09-04T14:41:18.391450Z",
"structure_string": "Ba2 Ho1 Mo1 O6\n1.0\n0.000000 4.244031 4.244031\n4.244031 0.000000 4.244031\n4.244031 4.244031 0.000000\nBa Ho Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mo\n0.763362 0.236638 0.236638 O\n0.236638 0.763362 0.763362 O\n0.236638 0.763362 0.236638 O\n0.763362 0.236638 0.763362 O\n0.236638 0.236638 0.763362 O\n0.763362 0.763362 0.236638 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ho-Mo-O",
"density": 6.859162052967165,
"density_atomic": 0.06540852593544928,
"volume": 152.88526773816693,
"volume_molar": 9.206966024495282,
"formula_full": "Ba2 Ho1 Mo1 O6",
"formula_reduced": "Ba2HoMoO6",
"formula_anonymous": "ABC2D6",
"energy": -79.42948908,
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"energy_uncorrected": -72.10548908,
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"updated_at": "2021-11-28T01:35:14.608000Z",
"spacegroup": 225
},
{
"id": "mp-17339",
"created_at": "2022-09-04T14:42:24.443119Z",
"structure_string": "Ba5 Ho8 Mn4 O21\n1.0\n5.548281 0.000000 1.627335\n2.774141 9.878931 0.813667\n-0.006264 0.000000 10.293257\nBa Ho Mn O\n5 8 4 21\ndirect\n0.465326 0.395295 0.674054 Ba\n0.139379 0.325946 0.395295 Ba\n0.860621 0.674054 0.604705 Ba\n0.534674 0.604706 0.325946 Ba\n0.000000 0.000000 0.000000 Ba\n0.589486 0.051349 0.769681 Ho\n0.359165 0.230320 0.051349 Ho\n0.640834 0.769681 0.948651 Ho\n0.410514 0.948651 0.230319 Ho\n0.751655 0.077930 0.418759 Ho\n0.170414 0.581241 0.077930 Ho\n0.829586 0.418759 0.922070 Ho\n0.248344 0.922070 0.581241 Ho\n0.959992 0.792002 0.288016 Mn\n0.248007 0.711984 0.792001 Mn\n0.751993 0.288016 0.207999 Mn\n0.040008 0.207999 0.711984 Mn\n0.102034 0.893842 0.405759 O\n0.507792 0.594241 0.893842 O\n0.995875 0.405759 0.106158 O\n0.401634 0.106158 0.594241 O\n0.897967 0.106158 0.594241 O\n0.492208 0.405759 0.106158 O\n0.004124 0.594241 0.893842 O\n0.598366 0.893842 0.405759 O\n0.925041 0.871816 0.773902 O\n0.698944 0.226098 0.871816 O\n0.796857 0.773902 0.128184 O\n0.570760 0.128184 0.226098 O\n0.074959 0.128184 0.226098 O\n0.301056 0.773902 0.128184 O\n0.203143 0.226098 0.871816 O\n0.429240 0.871816 0.773902 O\n0.372750 0.666506 0.587995 O\n0.500001 0.000000 0.000000 O\n0.627252 0.333494 0.412005 O\n0.960745 0.412004 0.666506 O\n0.039255 0.587995 0.333494 O\n",
"nsites": 38,
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"elements": [
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"Mn",
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],
"chemical_system": "Ba-Ho-Mn-O",
"density": 7.538735337119369,
"density_atomic": 0.06734182299958776,
"volume": 564.2852882113486,
"volume_molar": 8.942645880015553,
"formula_full": "Ba5 Ho8 Mn4 O21",
"formula_reduced": "Ba5Ho8Mn4O21",
"formula_anonymous": "A4B5C8D21",
"energy": -311.87117886,
"energy_per_atom": -8.207136285789474,
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"updated_at": "2021-11-28T01:35:48.858000Z",
"spacegroup": 87
},
{
"id": "mp-1228762",
"created_at": "2022-09-04T14:45:30.457723Z",
"structure_string": "Ba2 Li3 Ho3 W8 O32\n1.0\n5.272566 0.000000 0.000000\n2.603177 6.433284 0.000000\n0.376060 0.318213 19.099205\nBa Li Ho W O\n2 3 3 8 32\ndirect\n0.965797 0.061387 0.261549 Ba\n0.032787 0.939284 0.741456 Ba\n0.692757 0.631312 0.256339 Li\n0.310743 0.365950 0.744513 Li\n0.852814 0.286477 0.461702 Li\n0.859357 0.293965 0.033718 Ho\n0.149750 0.707366 0.529065 Ho\n0.140939 0.706498 0.967786 Ho\n0.568278 0.880670 0.406980 W\n0.545459 0.875092 0.094426 W\n0.429263 0.120383 0.591853 W\n0.454764 0.123715 0.906079 W\n0.261795 0.475618 0.349145 W\n0.273350 0.480319 0.153761 W\n0.741528 0.522574 0.652005 W\n0.728459 0.519872 0.847135 W\n0.837604 0.670682 0.454377 O\n0.518884 0.655661 0.042358 O\n0.178816 0.351455 0.549589 O\n0.483139 0.343400 0.957151 O\n0.509367 0.411458 0.273945 O\n0.055974 0.402069 0.211750 O\n0.487939 0.591687 0.724934 O\n0.940911 0.597342 0.786769 O\n0.444198 0.824456 0.323976 O\n0.727379 0.826761 0.175252 O\n0.553523 0.168793 0.675850 O\n0.273457 0.173509 0.824904 O\n0.675258 0.097982 0.390245 O\n0.222375 0.095253 0.103270 O\n0.304617 0.907100 0.608427 O\n0.778726 0.904391 0.896049 O\n0.399981 0.529059 0.430468 O\n0.081331 0.519213 0.068960 O\n0.583784 0.489477 0.572309 O\n0.921554 0.480288 0.931188 O\n0.269532 0.955327 0.466183 O\n0.775866 0.960334 0.036116 O\n0.736544 0.024813 0.537312 O\n0.223686 0.038587 0.963556 O\n0.103409 0.287453 0.362258 O\n0.616200 0.289563 0.131752 O\n0.909257 0.707923 0.636352 O\n0.384294 0.709478 0.868093 O\n0.980172 0.705181 0.318547 O\n0.297216 0.729205 0.171875 O\n0.015213 0.288158 0.681510 O\n0.701958 0.273463 0.827163 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Ba2 Li3 Ho3 W8 O32",
"formula_reduced": "Ba2Li3Ho3(WO4)8",
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"updated_at": "2021-11-28T01:37:05.893000Z",
"spacegroup": 1
},
{
"id": "mp-1235673",
"created_at": "2022-09-04T14:45:40.429103Z",
"structure_string": "Ba2 Li1 Ho1 Ru1 O6\n1.0\n5.346585 0.174732 3.373630\n1.946934 4.982564 3.373630\n0.249252 0.176248 6.314580\nBa Li Ho Ru O\n2 1 1 1 6\ndirect\n0.746952 0.746952 0.747958 Ba\n0.287741 0.287741 0.287354 Ba\n0.125952 0.125952 0.130720 Li\n0.503012 0.503012 0.504083 Ho\n0.987312 0.987312 0.987775 Ru\n0.235747 0.758578 0.757406 O\n0.234317 0.753160 0.235840 O\n0.758578 0.235747 0.757406 O\n0.234265 0.234265 0.755839 O\n0.753160 0.234317 0.235840 O\n0.757964 0.757964 0.235197 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Ba-Ho-Li-O-Ru",
"density": 6.679177187294609,
"density_atomic": 0.06874737250573412,
"volume": 160.00611512945466,
"volume_molar": 8.759812252457651,
"formula_full": "Ba2 Li1 Ho1 Ru1 O6",
"formula_reduced": "Ba2LiHoRuO6",
"formula_anonymous": "ABCD2E6",
"energy": -77.99306344,
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"updated_at": "2021-11-28T01:37:11.842000Z",
"spacegroup": 160
},
{
"id": "mp-1235690",
"created_at": "2022-09-04T14:48:17.112846Z",
"structure_string": "Ba2 Li1 Ho1 Ru1 O6\n1.0\n5.235440 -0.129993 3.155131\n1.722101 4.870839 2.982768\n0.114704 -0.129993 6.111589\nBa Li Ho Ru O\n2 1 1 1 6\ndirect\n0.707584 0.792416 0.707584 Ba\n0.292415 0.207585 0.292415 Ba\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ru\n0.232424 0.750970 0.767576 O\n0.233492 0.766508 0.233492 O\n0.766508 0.233492 0.766508 O\n0.232424 0.249030 0.767576 O\n0.767576 0.249030 0.232424 O\n0.767576 0.750970 0.232424 O\n",
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"elements": [
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],
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"density": 6.818526151143443,
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"volume": 156.73609960725452,
"volume_molar": 8.58078958189334,
"formula_full": "Ba2 Li1 Ho1 Ru1 O6",
"formula_reduced": "Ba2LiHoRuO6",
"formula_anonymous": "ABCD2E6",
"energy": -78.02791837,
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"updated_at": "2021-11-28T01:38:36.141000Z",
"spacegroup": 71
},
{
"id": "mp-1235614",
"created_at": "2022-09-04T14:44:58.372179Z",
"structure_string": "Ba2 Li1 Ho1 Ru1 O6\n1.0\n5.591016 -0.176950 2.935711\n1.695888 4.796695 2.937364\n-0.003846 -0.000751 5.878174\nBa Li Ho Ru O\n2 1 1 1 6\ndirect\n0.776933 0.740447 0.742173 Ba\n0.370393 0.210057 0.209493 Ba\n0.893201 0.367714 0.371370 Li\n0.439281 0.520056 0.520608 Ho\n0.992333 0.002287 0.003092 Ru\n0.213480 0.770035 0.769880 O\n0.215167 0.769685 0.245462 O\n0.748955 0.247196 0.756653 O\n0.213480 0.246605 0.769880 O\n0.750680 0.246767 0.248403 O\n0.750680 0.754150 0.248403 O\n",
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"volume": 159.47193046543651,
"volume_molar": 8.730567386652645,
"formula_full": "Ba2 Li1 Ho1 Ru1 O6",
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"spacegroup": 160
},
{
"id": "mp-1228398",
"created_at": "2022-09-04T14:42:18.751359Z",
"structure_string": "Ba6 Ho2 Ir2 Ru2 O18\n1.0\n2.972512 -5.148542 0.000000\n2.972512 5.148542 0.000000\n0.000000 0.000000 14.669236\nBa Ho Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.750068 Ba\n0.000000 0.000000 0.250068 Ba\n0.666667 0.333333 0.407188 Ba\n0.333333 0.666667 0.594592 Ba\n0.333333 0.666667 0.907188 Ba\n0.666667 0.333333 0.094592 Ba\n0.000000 0.000000 0.501238 Ho\n0.000000 0.000000 0.001238 Ho\n0.666667 0.333333 0.664485 Ir\n0.333333 0.666667 0.164485 Ir\n0.333333 0.666667 0.336889 Ru\n0.666667 0.333333 0.836889 Ru\n0.824286 0.648572 0.911811 O\n0.824286 0.175714 0.911811 O\n0.351428 0.175714 0.911811 O\n0.175438 0.350876 0.085870 O\n0.175438 0.824562 0.085870 O\n0.649124 0.824562 0.085870 O\n0.175714 0.351428 0.411811 O\n0.175714 0.824286 0.411811 O\n0.648572 0.824286 0.411811 O\n0.824562 0.649124 0.585870 O\n0.824562 0.175438 0.585870 O\n0.350876 0.175438 0.585870 O\n0.510144 0.020288 0.750841 O\n0.510144 0.489856 0.750841 O\n0.979712 0.489856 0.750841 O\n0.489856 0.979712 0.250841 O\n0.489856 0.510144 0.250841 O\n0.020288 0.510144 0.250841 O\n",
"nsites": 30,
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"elements": [
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},
{
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"created_at": "2022-09-04T14:42:18.832256Z",
"structure_string": "Ba2 H8 O6\n1.0\n7.006946 0.000000 0.000000\n0.000000 3.989030 0.000000\n0.000000 0.089260 6.387577\nBa H O\n2 8 6\ndirect\n0.240755 0.995774 0.344223 Ba\n0.740755 0.004226 0.655777 Ba\n0.197615 0.804433 0.872680 H\n0.198800 0.206500 0.872639 H\n0.697615 0.195567 0.127320 H\n0.698800 0.793500 0.127361 H\n0.407586 0.503313 0.990758 H\n0.907586 0.496687 0.009242 H\n0.551871 0.519938 0.395753 H\n0.051871 0.480062 0.604247 H\n0.148071 0.008366 0.790619 O\n0.648071 0.991634 0.209381 O\n0.272399 0.501651 0.031303 O\n0.772399 0.498349 0.968697 O\n0.479536 0.505280 0.526480 O\n0.979536 0.494720 0.473520 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-H-O",
"density": 3.522314611226381,
"density_atomic": 0.08961645517393313,
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"formula_full": "Ba2 H8 O6",
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{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
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"elements": [
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"density": 4.3073217261708905,
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"formula_full": "Ba8 H16 O16",
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"updated_at": "2021-11-28T01:37:49.350000Z",
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}
]
}