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{
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"results": [
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
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"spacegroup": 2
},
{
"id": "mp-1960",
"created_at": "2022-09-04T14:48:20.408980Z",
"structure_string": "Li2 O1\n1.0\n0.000000 2.329421 2.329421\n2.329421 0.000000 2.329421\n2.329421 2.329421 0.000000\nLi O\n2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 25.279818687680972,
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"updated_at": "2021-11-28T01:38:51.885000Z",
"spacegroup": 225
},
{
"id": "mp-560330",
"created_at": "2022-09-04T14:48:22.927527Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n-0.002629 -0.011159 8.778337\n8.275453 0.011164 -2.928590\n-4.129965 7.169001 -2.933983\nBa Fe Cl O\n6 4 4 10\ndirect\n0.405484 0.250001 0.655485 Ba\n0.655912 0.405913 0.249999 Ba\n0.749999 0.844371 0.094374 Ba\n0.094516 0.750000 0.844515 Ba\n0.250002 0.655628 0.405626 Ba\n0.844088 0.094086 0.750001 Ba\n0.308878 0.499010 0.999644 Fe\n0.500636 0.000991 0.309868 Fe\n0.191124 0.190764 0.190131 Fe\n0.999366 0.309237 0.500359 Fe\n0.614245 0.614224 0.614146 Cl\n0.500077 0.000097 0.885855 Cl\n0.885760 0.499903 0.999981 Cl\n0.999924 0.885775 0.500021 Cl\n0.520854 0.499735 0.999959 O\n0.500224 0.000264 0.521122 O\n0.999779 0.520916 0.500044 O\n0.979133 0.979087 0.978867 O\n0.141822 0.250001 0.391822 O\n0.249997 0.390338 0.140346 O\n0.358178 0.750001 0.108178 O\n0.390827 0.140826 0.249999 O\n0.750006 0.109659 0.359657 O\n0.109171 0.359173 0.749998 O\n",
"nsites": 24,
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"elements": [
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"Cl",
"O"
],
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"density": 4.302223388225039,
"density_atomic": 0.04608881130990897,
"volume": 520.7337598407548,
"volume_molar": 13.066383334354422,
"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -163.03426600999998,
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"updated_at": "2021-11-28T01:38:50.057000Z",
"spacegroup": 199
},
{
"id": "mp-720593",
"created_at": "2022-09-04T14:48:20.575527Z",
"structure_string": "Na8 B20 H20 O44\n1.0\n6.571087 0.000000 0.000000\n0.000000 11.272699 0.000000\n0.000000 0.000000 12.119743\nNa B H O\n8 20 20 44\ndirect\n0.858692 0.503058 0.973573 Na\n0.141308 0.003058 0.026427 Na\n0.358692 0.003058 0.526427 Na\n0.641308 0.503058 0.473573 Na\n0.032513 0.177898 0.748525 Na\n0.967487 0.677898 0.251475 Na\n0.532513 0.677898 0.751475 Na\n0.467487 0.177898 0.248525 Na\n0.017846 0.507654 0.718002 B\n0.982154 0.007654 0.281998 B\n0.517846 0.007654 0.781998 B\n0.482154 0.507654 0.218002 B\n0.350772 0.421504 0.657480 B\n0.649228 0.921504 0.342520 B\n0.850772 0.921504 0.842520 B\n0.149228 0.421504 0.157480 B\n0.120266 0.518808 0.520108 B\n0.879734 0.018808 0.479892 B\n0.620266 0.018808 0.979892 B\n0.379734 0.518808 0.020108 B\n0.463940 0.213744 0.703281 B\n0.536060 0.713744 0.296719 B\n0.963940 0.713744 0.796719 B\n0.036060 0.213744 0.203281 B\n0.708753 0.373002 0.715220 B\n0.291247 0.873002 0.284780 B\n0.208753 0.873002 0.784780 B\n0.791247 0.373002 0.215220 B\n0.160939 0.520570 0.353454 H\n0.839061 0.020570 0.646546 H\n0.660939 0.020570 0.146546 H\n0.339061 0.520570 0.853454 H\n0.701469 0.663304 0.078579 H\n0.298531 0.163304 0.921421 H\n0.201469 0.163304 0.421421 H\n0.798531 0.663304 0.578579 H\n0.831224 0.768661 0.026395 H\n0.168776 0.268661 0.973605 H\n0.331224 0.268661 0.473605 H\n0.668776 0.768661 0.526395 H\n0.705142 0.266392 0.906175 H\n0.294858 0.766392 0.093825 H\n0.205142 0.766392 0.593825 H\n0.794858 0.266392 0.406175 H\n0.663744 0.254472 0.031126 H\n0.336256 0.754472 0.968874 H\n0.163744 0.754472 0.468874 H\n0.836256 0.254472 0.531126 H\n0.984211 0.550564 0.601619 O\n0.015789 0.050564 0.398381 O\n0.484211 0.050564 0.898381 O\n0.515789 0.550564 0.101619 O\n0.923284 0.594921 0.794179 O\n0.076716 0.094921 0.205821 O\n0.423284 0.094921 0.705821 O\n0.576716 0.594921 0.294179 O\n0.318788 0.290360 0.666171 O\n0.681212 0.790360 0.333829 O\n0.818788 0.790360 0.833829 O\n0.181212 0.290360 0.166171 O\n0.294937 0.455628 0.541927 O\n0.705063 0.955628 0.458073 O\n0.794937 0.955628 0.958073 O\n0.205063 0.455628 0.041927 O\n0.233815 0.489019 0.737766 O\n0.766185 0.989019 0.262234 O\n0.733815 0.989019 0.762234 O\n0.266185 0.489019 0.237766 O\n0.907908 0.394693 0.736305 O\n0.092092 0.894693 0.263695 O\n0.407908 0.894693 0.763695 O\n0.592092 0.394693 0.236305 O\n0.570439 0.450910 0.672899 O\n0.429561 0.950910 0.327101 O\n0.070439 0.950910 0.827101 O\n0.929561 0.450910 0.172899 O\n0.075011 0.557600 0.414382 O\n0.924989 0.057600 0.585618 O\n0.575011 0.057600 0.085618 O\n0.424989 0.557600 0.914382 O\n0.653801 0.254739 0.739242 O\n0.346199 0.754739 0.260758 O\n0.153801 0.754739 0.760758 O\n0.846199 0.254739 0.239242 O\n0.841241 0.695246 0.069194 O\n0.158759 0.195246 0.930806 O\n0.341241 0.195246 0.430806 O\n0.658759 0.695246 0.569194 O\n0.712499 0.310152 0.975882 O\n0.287501 0.810152 0.024118 O\n0.212499 0.810152 0.524118 O\n0.787501 0.310152 0.475882 O\n",
"nsites": 92,
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"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.0795118284745917,
"density_atomic": 0.10247768091263458,
"volume": 897.7564595595491,
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"formula_full": "Na8 B20 H20 O44",
"formula_reduced": "Na2B5H5O11",
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"energy": -639.46830113,
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"updated_at": "2021-11-28T01:38:50.331000Z",
"spacegroup": 33
},
{
"id": "mp-1245299",
"created_at": "2022-09-04T14:48:22.824705Z",
"structure_string": "Ta30 O75\n1.0\n11.732224 -0.425547 -0.010363\n-0.397628 12.534916 0.014538\n-0.009738 0.037382 12.035466\nTa O\n30 75\ndirect\n0.419292 0.660685 0.307054 Ta\n0.041461 0.497544 0.774291 Ta\n0.483908 0.708998 0.612968 Ta\n0.115319 0.332207 0.247506 Ta\n0.037089 0.884506 0.321305 Ta\n0.283947 0.757446 0.858402 Ta\n0.781358 0.903302 0.146763 Ta\n0.208658 0.612931 0.525420 Ta\n0.984815 0.691805 0.089436 Ta\n0.354688 0.969167 0.291527 Ta\n0.767613 0.521799 0.910146 Ta\n0.682957 0.534187 0.672432 Ta\n0.130216 0.310052 0.999207 Ta\n0.137297 0.990257 0.781928 Ta\n0.431682 0.301697 0.938406 Ta\n0.370051 0.815856 0.086937 Ta\n0.350739 0.516655 0.747641 Ta\n0.349446 0.246593 0.417628 Ta\n0.528397 0.397632 0.227444 Ta\n0.908102 0.090994 0.939814 Ta\n0.914791 0.638242 0.483564 Ta\n0.695287 0.663551 0.155342 Ta\n0.848644 0.456450 0.251414 Ta\n0.960254 0.757730 0.786234 Ta\n0.726459 0.831038 0.608341 Ta\n0.729254 0.292743 0.503098 Ta\n0.708696 0.263678 0.068934 Ta\n0.938955 0.138784 0.435966 Ta\n0.657991 0.036718 0.385243 Ta\n0.313999 0.225818 0.666473 Ta\n0.572003 0.240702 0.972580 O\n0.633145 0.174164 0.455759 O\n0.260592 0.915789 0.819240 O\n0.976006 0.641643 0.692466 O\n0.832989 0.765614 0.520403 O\n0.333675 0.119624 0.339578 O\n0.432496 0.804786 0.946009 O\n0.276208 0.612893 0.377451 O\n0.304735 0.604390 0.868782 O\n0.934756 0.746075 0.945033 O\n0.995527 0.229280 0.949327 O\n0.650343 0.680807 0.600452 O\n0.677446 0.604195 0.007105 O\n0.683383 0.439303 0.798476 O\n0.184517 0.542089 0.688321 O\n0.765194 0.624695 0.782182 O\n0.009594 0.766496 0.410263 O\n0.967814 0.400904 0.693195 O\n0.051336 0.564003 0.491682 O\n0.815699 0.833457 0.736755 O\n0.425056 0.197384 0.560251 O\n0.500653 0.992771 0.375101 O\n0.127138 0.409748 0.876381 O\n0.655097 0.802610 0.095313 O\n0.910753 0.942931 0.243895 O\n0.447425 0.514700 0.281038 O\n0.810053 0.546604 0.572548 O\n0.929178 0.527501 0.891708 O\n0.097815 0.613629 0.060857 O\n0.195020 0.112548 0.698935 O\n0.775773 0.374456 0.382043 O\n0.259603 0.332780 0.314985 O\n0.123373 0.734960 0.824962 O\n0.002567 0.437405 0.284870 O\n0.055581 0.797063 0.189057 O\n0.147251 0.415943 0.112571 O\n0.035932 0.235490 0.362050 O\n0.193971 0.942253 0.318134 O\n0.002176 0.005282 0.438820 O\n0.785775 0.142436 0.038627 O\n0.654204 0.386944 0.593127 O\n0.434024 0.432000 0.865102 O\n0.812840 0.120420 0.346888 O\n0.230041 0.796466 0.020077 O\n0.375712 0.819788 0.284818 O\n0.668299 0.491474 0.210089 O\n0.485394 0.326912 0.368674 O\n0.377951 0.971907 0.137281 O\n0.448802 0.371299 0.094592 O\n0.061367 0.027148 0.909729 O\n0.387941 0.677174 0.146536 O\n0.309718 0.374719 0.698285 O\n0.274317 0.254735 0.979298 O\n0.752229 0.388715 0.987217 O\n0.099120 0.220772 0.145202 O\n0.850834 0.952057 0.015437 O\n0.849334 0.588515 0.353121 O\n0.589537 0.683480 0.269395 O\n0.718996 0.953102 0.496709 O\n0.615422 0.266837 0.197407 O\n0.847109 0.089894 0.807199 O\n0.834132 0.331758 0.166982 O\n0.401522 0.216700 0.803322 O\n0.565168 0.848731 0.637654 O\n0.829815 0.757837 0.188452 O\n0.859912 0.218951 0.550646 O\n0.032277 0.889111 0.716812 O\n0.373470 0.750403 0.723011 O\n0.207460 0.749863 0.552294 O\n0.231740 0.263913 0.526181 O\n0.864803 0.572694 0.132684 O\n0.516391 0.572211 0.711481 O\n0.469184 0.716877 0.457823 O\n0.681605 0.983502 0.236701 O\n0.361892 0.575947 0.588634 O\n",
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"formula_full": "Ta30 O75",
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"spacegroup": 1
},
{
"id": "mp-867526",
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"structure_string": "Li6 Mn2 Ni4 O12\n1.0\n2.503734 4.466832 0.000000\n-2.503734 4.466832 0.000000\n0.000000 1.016468 9.922076\nLi Mn Ni O\n6 2 4 12\ndirect\n0.186311 0.468891 0.255334 Li\n0.134571 0.865429 0.750000 Li\n0.468891 0.186311 0.755334 Li\n0.531109 0.813689 0.244666 Li\n0.865429 0.134571 0.250000 Li\n0.813689 0.531109 0.744666 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.171100 0.663292 0.500291 Ni\n0.663292 0.171100 0.000291 Ni\n0.336708 0.828900 0.999709 Ni\n0.828900 0.336708 0.499709 Ni\n0.991853 0.808594 0.107690 O\n0.325617 0.505078 0.888027 O\n0.191406 0.008147 0.392310 O\n0.505078 0.325617 0.388027 O\n0.494922 0.674383 0.611973 O\n0.174934 0.310105 0.610515 O\n0.808594 0.991853 0.607690 O\n0.674383 0.494922 0.111973 O\n0.310105 0.174934 0.110515 O\n0.008147 0.191406 0.892310 O\n0.689895 0.825066 0.889485 O\n0.825066 0.689895 0.389485 O\n",
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},
{
"id": "mp-1234865",
"created_at": "2022-09-04T14:48:17.217628Z",
"structure_string": "Mg1 Tl6 C2 O6 F2\n1.0\n6.326044 0.042088 -0.024330\n0.111885 6.265108 -4.443396\n-0.140093 0.110987 9.291393\nMg Tl C O F\n1 6 2 6 2\ndirect\n0.747452 0.819918 0.426727 Mg\n0.274713 0.670559 0.498005 Tl\n0.685425 0.891016 0.798189 Tl\n0.779118 0.344692 0.560635 Tl\n0.262422 0.070046 0.234888 Tl\n0.279611 0.238952 0.797992 Tl\n0.791731 0.755240 0.058579 Tl\n0.256266 0.671010 0.832767 C\n0.759196 0.323499 0.197587 C\n0.212586 0.674453 0.971839 O\n0.256761 0.846974 0.842567 O\n0.296994 0.490395 0.685658 O\n0.695592 0.277897 0.048432 O\n0.807357 0.178570 0.225990 O\n0.775936 0.521625 0.332499 O\n0.998497 0.981082 0.518729 F\n0.526591 0.985740 0.418915 F\n",
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