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{
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"results": [
{
"id": "mp-18640",
"created_at": "2022-09-04T14:47:02.654097Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n7.455045 -4.311367 0.000000\n7.455045 4.311367 0.000000\n4.961714 0.000000 7.038961\nLi Ti P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.141455 0.141455 0.141455 Ti\n0.641455 0.641455 0.641455 Ti\n0.858545 0.858545 0.858545 Ti\n0.358545 0.358545 0.358545 Ti\n0.540534 0.250000 0.959466 P\n0.750000 0.040534 0.459466 P\n0.459466 0.750000 0.040534 P\n0.040534 0.459466 0.750000 P\n0.250000 0.959466 0.540534 P\n0.959466 0.540534 0.250000 P\n0.001996 0.375879 0.192935 O\n0.415837 0.768883 0.556550 O\n0.556550 0.415837 0.768883 O\n0.768883 0.556550 0.415837 O\n0.084163 0.943450 0.731117 O\n0.731117 0.084163 0.943450 O\n0.943450 0.731117 0.084163 O\n0.584163 0.231117 0.443450 O\n0.443450 0.584163 0.231117 O\n0.231117 0.443450 0.584163 O\n0.998004 0.624121 0.807065 O\n0.375879 0.192935 0.001996 O\n0.192935 0.001996 0.375879 O\n0.124121 0.498004 0.307065 O\n0.498004 0.307065 0.124121 O\n0.307065 0.124121 0.498004 O\n0.624121 0.807065 0.998004 O\n0.268883 0.915837 0.056550 O\n0.807065 0.998004 0.624121 O\n0.875879 0.501996 0.692935 O\n0.501996 0.692935 0.875879 O\n0.692935 0.875879 0.501996 O\n0.056550 0.268883 0.915837 O\n0.915837 0.056550 0.268883 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.8447677466583263,
"density_atomic": 0.07956071614062062,
"volume": 452.4846148490083,
"volume_molar": 7.569239006541985,
"formula_full": "Li2 Ti4 P6 O24",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -295.29880777,
"energy_per_atom": -8.202744660277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.81080777,
"band_gap": 2.3508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.407000Z",
"spacegroup": 167
},
{
"id": "mp-754159",
"created_at": "2022-09-04T14:47:09.608524Z",
"structure_string": "Na4 Mn2 S4 O16\n1.0\n5.111029 4.119033 -0.136434\n-5.111005 4.119006 0.136437\n-3.897910 -0.000008 8.070180\nNa Mn S O\n4 2 4 16\ndirect\n0.309228 0.587961 0.559491 Na\n0.587961 0.309211 0.940520 Na\n0.412076 0.690840 0.059484 Na\n0.690839 0.412082 0.440531 Na\n0.078988 0.079049 0.250004 Mn\n0.920720 0.920725 0.749981 Mn\n0.024073 0.396827 0.820322 S\n0.603145 0.975972 0.320323 S\n0.396831 0.024074 0.679680 S\n0.975975 0.603150 0.179673 S\n0.285191 0.974292 0.810624 O\n0.025769 0.714715 0.310677 O\n0.974299 0.285203 0.689367 O\n0.714729 0.025755 0.189325 O\n0.239608 0.960190 0.532495 O\n0.039868 0.760449 0.032527 O\n0.960174 0.239600 0.967494 O\n0.760456 0.039872 0.467471 O\n0.261269 0.473796 0.866558 O\n0.526260 0.738761 0.366582 O\n0.473810 0.261268 0.633457 O\n0.738762 0.526252 0.133420 O\n0.585316 0.887474 0.755325 O\n0.112525 0.414640 0.255260 O\n0.887479 0.585321 0.744675 O\n0.414648 0.112521 0.244733 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Mn",
"S",
"O"
],
"chemical_system": "Mn-Na-O-S",
"density": 2.9015609205317956,
"density_atomic": 0.07751663598467014,
"volume": 335.41187217079204,
"volume_molar": 7.768836564567832,
"formula_full": "Na4 Mn2 S4 O16",
"formula_reduced": "Na2Mn(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -174.91027617,
"energy_per_atom": -6.72731831423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -160.58227617,
"band_gap": 4.376,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.408000Z",
"spacegroup": 15
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
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"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-765733",
"created_at": "2022-09-04T14:47:11.717049Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.951770 0.109851 0.000000\n0.061444 5.494241 0.000000\n0.000000 0.000000 4.967757\nMn O F\n8 14 2\ndirect\n0.004209 0.165135 0.259626 Mn\n0.000676 0.848277 0.736222 Mn\n0.245791 0.334865 0.759626 Mn\n0.249324 0.651723 0.236222 Mn\n0.509980 0.867481 0.756236 Mn\n0.499120 0.143778 0.249648 Mn\n0.750880 0.356222 0.749648 Mn\n0.740020 0.632519 0.256236 Mn\n0.109974 0.108159 0.923663 O\n0.115647 0.889196 0.411268 O\n0.140026 0.391841 0.423663 O\n0.134353 0.610804 0.911268 O\n0.367885 0.385328 0.076155 O\n0.386520 0.110298 0.579731 O\n0.388238 0.893050 0.074109 O\n0.620345 0.112214 0.925881 O\n0.618974 0.889265 0.424574 O\n0.629655 0.387786 0.425881 O\n0.631026 0.610735 0.924574 O\n0.863480 0.389702 0.079731 O\n0.861762 0.606950 0.574109 O\n0.882115 0.114672 0.576155 O\n0.373698 0.623171 0.582885 F\n0.876302 0.876829 0.082885 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"volume": 244.29656465934127,
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"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.73147699,
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"updated_at": "2021-11-28T01:37:54.411000Z",
"spacegroup": 4
},
{
"id": "mp-1206010",
"created_at": "2022-09-04T14:47:06.140579Z",
"structure_string": "K2 Ce1 F6\n1.0\n0.000000 0.000000 -3.764164\n-3.316181 -5.743794 0.000000\n-3.316181 5.743794 0.000000\nK Ce F\n2 1 6\ndirect\n0.500000 0.666667 0.333333 K\n0.500000 0.333333 0.666667 K\n0.000000 0.000000 0.000000 Ce\n0.500000 0.772298 0.772298 F\n0.500000 0.000000 0.227702 F\n0.500000 0.227702 0.000000 F\n0.000000 0.337493 0.337493 F\n0.000000 0.000000 0.662507 F\n0.000000 0.662507 0.000000 F\n",
"nsites": 9,
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"elements": [
"K",
"Ce",
"F"
],
"chemical_system": "Ce-F-K",
"density": 3.8481125850215046,
"density_atomic": 0.06276346251686968,
"volume": 143.39553044226906,
"volume_molar": 9.594978540868993,
"formula_full": "K2 Ce1 F6",
"formula_reduced": "K2CeF6",
"formula_anonymous": "AB2C6",
"energy": -52.61401209,
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"total_magnetization": 1.43e-05,
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"updated_at": "2021-11-28T01:37:54.412000Z",
"spacegroup": 189
},
{
"id": "mp-12388",
"created_at": "2022-09-04T14:47:09.839193Z",
"structure_string": "Er3 Al3 Ni1 Ge2\n1.0\n3.446902 -5.970209 0.000000\n3.446902 5.970209 0.000000\n0.000000 0.000000 4.153817\nEr Al Ni Ge\n3 3 1 2\ndirect\n0.595794 0.595794 0.500000 Er\n0.404206 0.000000 0.500000 Er\n0.000000 0.404206 0.500000 Er\n0.000000 0.771395 0.000000 Al\n0.228605 0.228605 0.000000 Al\n0.771395 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 9,
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"elements": [
"Er",
"Al",
"Ni",
"Ge"
],
"chemical_system": "Al-Er-Ge-Ni",
"density": 7.6411666271231224,
"density_atomic": 0.05264373369828955,
"volume": 170.96051833216418,
"volume_molar": 11.43942561998726,
"formula_full": "Er3 Al3 Ni1 Ge2",
"formula_reduced": "Er3Al3NiGe2",
"formula_anonymous": "AB2C3D3",
"energy": -46.62952922,
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"updated_at": "2021-11-28T01:37:54.413000Z",
"spacegroup": 189
},
{
"id": "mp-1218822",
"created_at": "2022-09-04T14:47:04.639567Z",
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"formula_full": "Sr4 Li2 B20 H6 O38",
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{
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"structure_string": "Sr2 Li1 Fe1 O3 F1\n1.0\n3.767572 0.000000 0.000000\n0.000000 3.767570 0.000000\n1.883786 1.883784 8.058058\nSr Li Fe O F\n2 1 1 3 1\ndirect\n0.353889 0.353889 0.292223 Sr\n0.671981 0.671981 0.656038 Sr\n0.502066 0.502066 0.995867 Li\n0.021709 0.021709 0.956582 Fe\n0.974746 0.474746 0.050509 O\n0.474746 0.974746 0.050509 O\n0.182739 0.182739 0.634522 O\n0.818125 0.818125 0.363749 F\n",
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"elements": [
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"formula_full": "Sr2 Li1 Fe1 O3 F1",
"formula_reduced": "Sr2LiFeO3F",
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{
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"created_at": "2022-09-04T14:47:05.487122Z",
"structure_string": "Pt4 Pb2 O8\n1.0\n5.702165 -0.005742 -0.686268\n-2.420461 5.072258 -2.683494\n0.027203 -0.027161 6.770899\nPt Pb O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.857200 0.248088 0.144104 Pb\n0.142800 0.751912 0.855896 Pb\n0.518498 0.862031 0.723317 O\n0.481502 0.137969 0.276683 O\n0.834561 0.831840 0.158580 O\n0.165439 0.168160 0.841420 O\n0.870216 0.655224 0.495135 O\n0.129784 0.344776 0.504865 O\n0.367770 0.603709 0.275085 O\n0.632230 0.396291 0.724915 O\n",
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"density": 11.24226839070367,
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"volume": 195.37399000605242,
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"formula_full": "Pt4 Pb2 O8",
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{
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"created_at": "2022-09-04T14:47:10.632239Z",
"structure_string": "Sm4 Pb2 Se8\n1.0\n-4.506024 4.506024 4.497788\n4.506024 -4.506024 4.497788\n4.506024 4.506024 -4.497788\nSm Pb Se\n4 2 8\ndirect\n0.125000 0.505382 0.880382 Sm\n0.755382 0.875000 0.380382 Sm\n0.625000 0.244618 0.119618 Sm\n0.494618 0.375000 0.619618 Sm\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.387738 0.985770 0.253018 Se\n0.865280 0.612262 0.598032 Se\n0.014230 0.267248 0.401968 Se\n0.235770 0.137738 0.753018 Se\n0.862262 0.615280 0.098032 Se\n0.517248 0.764230 0.901968 Se\n0.732752 0.134720 0.746982 Se\n0.384720 0.482752 0.246982 Se\n",
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"elements": [
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"density": 7.48917224348654,
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"volume": 365.2968891701187,
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"formula_full": "Sm4 Pb2 Se8",
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},
{
"id": "mp-1096819",
"created_at": "2022-09-04T14:47:07.686901Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n-4.041602 -4.042051 -0.000002\n-4.041603 4.042052 -0.000004\n-0.000006 0.000001 -7.375583\nSr Mn O\n4 4 10\ndirect\n0.999994 0.000006 0.000000 Sr\n0.999994 0.000006 0.499997 Sr\n0.499999 0.500011 0.999999 Sr\n0.499998 0.500011 0.499997 Sr\n0.500030 0.999949 0.750022 Mn\n0.999967 0.500011 0.750007 Mn\n0.500071 0.999883 0.250015 Mn\n0.999990 0.500030 0.249981 Mn\n0.999997 0.500008 0.999988 O\n0.999997 0.500008 0.500002 O\n0.736166 0.236180 0.250000 O\n0.736166 0.236179 0.750000 O\n0.263825 0.763838 0.249998 O\n0.263826 0.763839 0.749998 O\n0.736130 0.763875 0.249999 O\n0.736133 0.763872 0.749998 O\n0.263858 0.236147 0.249999 O\n0.263858 0.236147 0.749998 O\n",
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"formula_full": "Sr4 Mn4 O10",
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{
"id": "mp-1218340",
"created_at": "2022-09-04T14:47:09.038606Z",
"structure_string": "Sr3 La1 Co2 O8\n1.0\n2.714881 -6.334381 0.000000\n2.714881 6.334381 0.000000\n0.000000 0.000000 5.378826\nSr La Co O\n3 1 2 8\ndirect\n0.644369 0.355631 0.000000 Sr\n0.357645 0.642355 0.000000 Sr\n0.856054 0.143946 0.500000 Sr\n0.142594 0.857406 0.500000 La\n0.497608 0.502392 0.500000 Co\n0.997822 0.002178 0.000000 Co\n0.841965 0.158035 0.000000 O\n0.329188 0.670812 0.500000 O\n0.662235 0.337765 0.500000 O\n0.159574 0.840426 0.000000 O\n0.761060 0.755587 0.749238 O\n0.244413 0.238940 0.250762 O\n0.244413 0.238940 0.749238 O\n0.761060 0.755587 0.250762 O\n",
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]
}