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{
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{
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"structure_string": "Co3 P6 W1 O24\n1.0\n7.765328 -4.356920 0.000000\n7.765328 4.356920 0.000000\n5.320774 0.000000 7.139498\nCo P W O\n3 6 1 24\ndirect\n0.858081 0.858081 0.858081 Co\n0.641711 0.641711 0.641711 Co\n0.358797 0.358797 0.358797 Co\n0.251494 0.537471 0.965651 P\n0.965651 0.251494 0.537471 P\n0.537471 0.965651 0.251494 P\n0.469226 0.033565 0.745429 P\n0.033565 0.745429 0.469226 P\n0.745429 0.469226 0.033565 P\n0.141489 0.141489 0.141489 W\n0.727449 0.490308 0.861142 O\n0.490308 0.861142 0.727449 O\n0.081493 0.714261 0.932764 O\n0.861142 0.727449 0.490308 O\n0.423285 0.556052 0.786558 O\n0.215938 0.361794 0.002307 O\n0.932764 0.081493 0.714261 O\n0.786558 0.423285 0.556052 O\n0.556052 0.786558 0.423285 O\n0.634328 0.003059 0.781295 O\n0.286167 0.066279 0.924805 O\n0.003059 0.781295 0.634328 O\n0.002307 0.215938 0.361794 O\n0.714261 0.932764 0.081493 O\n0.361794 0.002307 0.215938 O\n0.435487 0.211383 0.579133 O\n0.211383 0.579133 0.435487 O\n0.066279 0.924805 0.286167 O\n0.781295 0.634328 0.003059 O\n0.579133 0.435487 0.211383 O\n0.134779 0.279695 0.507323 O\n0.924805 0.286167 0.066279 O\n0.507323 0.134779 0.279695 O\n0.279695 0.507323 0.134779 O\n",
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"formula_full": "Co3 P6 W1 O24",
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"formula_anonymous": "AB3C6D24",
"energy": -257.11693667,
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},
{
"id": "mp-676409",
"created_at": "2022-09-04T14:43:18.677145Z",
"structure_string": "Eu2 Pa2 O8\n1.0\n-2.736734 2.736734 5.428569\n2.736734 -2.736734 5.428569\n2.736734 2.736734 -5.428569\nEu Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Eu\n0.250000 0.750000 0.500000 Eu\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.358060 0.483060 O\n0.875000 0.891940 0.516940 O\n0.108060 0.125000 0.483060 O\n0.641940 0.125000 0.016940 O\n0.875000 0.358060 0.983060 O\n0.641940 0.625000 0.516940 O\n0.108060 0.625000 0.983060 O\n0.375000 0.891940 0.016940 O\n",
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"elements": [
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"density": 9.127958119825037,
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"formula_full": "Eu2 Pa2 O8",
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},
{
"id": "mp-1185373",
"created_at": "2022-09-04T14:43:18.681273Z",
"structure_string": "Li1 Lu2 Co1\n1.0\n0.000000 3.371448 3.371448\n3.371448 0.000000 3.371448\n3.371448 3.371448 0.000000\nLi Lu Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Co\n",
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{
"id": "mp-1196000",
"created_at": "2022-09-04T14:43:18.692092Z",
"structure_string": "Ba12 Fe12 O32\n1.0\n0.000000 0.000000 -5.740886\n0.000000 -11.456253 0.000000\n-12.786630 5.728126 0.000000\nBa Fe O\n12 12 32\ndirect\n0.750000 0.373148 0.000000 Ba\n0.250000 0.626852 0.000000 Ba\n0.750000 0.875426 0.000000 Ba\n0.250000 0.124574 0.000000 Ba\n0.750000 0.714765 0.685063 Ba\n0.250000 0.970299 0.685063 Ba\n0.250000 0.285235 0.314937 Ba\n0.750000 0.029701 0.314937 Ba\n0.750000 0.212579 0.681361 Ba\n0.250000 0.468782 0.681361 Ba\n0.250000 0.787421 0.318639 Ba\n0.750000 0.531218 0.318639 Ba\n0.750000 0.393477 0.492170 Fe\n0.250000 0.098693 0.492170 Fe\n0.250000 0.606523 0.507830 Fe\n0.750000 0.901307 0.507830 Fe\n0.750000 0.201204 0.154311 Fe\n0.250000 0.953108 0.154311 Fe\n0.250000 0.798796 0.845689 Fe\n0.750000 0.046892 0.845689 Fe\n0.750000 0.698740 0.151487 Fe\n0.250000 0.452746 0.151487 Fe\n0.250000 0.301260 0.848513 Fe\n0.750000 0.547254 0.848513 Fe\n0.750000 0.130378 0.000000 O\n0.250000 0.869622 0.000000 O\n0.750000 0.625972 0.000000 O\n0.250000 0.374028 0.000000 O\n0.750000 0.400196 0.622813 O\n0.250000 0.222617 0.622813 O\n0.250000 0.599804 0.377187 O\n0.750000 0.777383 0.377187 O\n0.750000 0.927089 0.646485 O\n0.250000 0.719396 0.646485 O\n0.250000 0.072911 0.353515 O\n0.750000 0.280604 0.353515 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.415732 0.831465 O\n0.000000 0.415732 0.831465 O\n0.500000 0.584268 0.168535 O\n0.000000 0.584268 0.168535 O\n0.500000 0.917582 0.835164 O\n0.000000 0.917582 0.835164 O\n0.500000 0.082418 0.164836 O\n0.000000 0.082418 0.164836 O\n0.502380 0.834419 0.172189 O\n0.497620 0.337770 0.172189 O\n0.997620 0.834419 0.172189 O\n0.002380 0.337770 0.172189 O\n0.497620 0.165581 0.827811 O\n0.502380 0.662230 0.827811 O\n0.002380 0.165581 0.827811 O\n0.997620 0.662230 0.827811 O\n",
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"formula_full": "Ba12 Fe12 O32",
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"energy": -407.73753888,
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"updated_at": "2021-11-28T01:36:11.196000Z",
"spacegroup": 63
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{
"id": "mp-754235",
"created_at": "2022-09-04T14:43:19.837823Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n-0.152790 -3.773308 5.490336\n6.588694 -0.096576 0.059876\n-1.343152 11.273459 5.227779\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.966251 0.119397 0.120622 Li\n0.466258 0.119289 0.620581 Li\n0.533587 0.880652 0.379347 Li\n0.033866 0.880688 0.879455 Li\n0.830825 0.348133 0.552245 Mn\n0.169728 0.652399 0.447861 Mn\n0.330202 0.347406 0.052054 Mn\n0.669821 0.652685 0.947845 Mn\n0.157757 0.157961 0.386438 P\n0.657797 0.157902 0.886401 P\n0.342188 0.842100 0.113557 P\n0.842125 0.842019 0.613548 P\n0.502617 0.386590 0.320013 P\n0.002649 0.386485 0.820075 P\n0.997387 0.613495 0.179975 P\n0.497345 0.613278 0.679985 P\n0.830929 0.166706 0.328030 H\n0.331022 0.166498 0.827989 H\n0.668984 0.833509 0.171975 H\n0.168936 0.833288 0.671987 H\n0.956693 0.092339 0.302326 O\n0.456743 0.092183 0.802300 O\n0.543244 0.907833 0.197655 O\n0.043191 0.907667 0.697660 O\n0.233181 0.022343 0.065698 O\n0.733168 0.022271 0.565686 O\n0.266693 0.977622 0.434293 O\n0.766777 0.977584 0.934221 O\n0.294014 0.242542 0.307653 O\n0.794031 0.242526 0.807626 O\n0.205969 0.757518 0.192365 O\n0.705957 0.757336 0.692365 O\n0.669057 0.264470 0.384417 O\n0.169061 0.264215 0.884442 O\n0.830962 0.735710 0.115586 O\n0.330896 0.735525 0.615616 O\n0.111934 0.325616 0.472996 O\n0.611940 0.325503 0.973001 O\n0.388089 0.674435 0.026978 O\n0.888067 0.674351 0.527041 O\n0.528438 0.395190 0.203086 O\n0.028661 0.395005 0.703150 O\n0.971502 0.605028 0.296935 O\n0.471461 0.604778 0.796892 O\n0.042253 0.411429 0.115683 O\n0.542304 0.411276 0.615658 O\n0.457667 0.588616 0.384346 O\n0.957769 0.588610 0.884343 O\n",
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"formula_full": "Li4 Mn4 P8 H4 O28",
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{
"id": "mp-1026804",
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"structure_string": "Na1 Ce1 Mg14\n1.0\n6.604316 0.060714 0.000000\n-3.249578 5.628434 0.000000\n0.000000 0.000000 10.454611\nNa Ce Mg\n1 1 14\ndirect\n0.168148 0.834074 0.125000 Na\n0.165561 0.332780 0.125000 Ce\n0.163599 0.331799 0.625000 Mg\n0.164251 0.832125 0.625000 Mg\n0.657608 0.319517 0.125000 Mg\n0.668573 0.334516 0.625000 Mg\n0.657608 0.838090 0.125000 Mg\n0.668573 0.834056 0.625000 Mg\n0.339159 0.170084 0.385597 Mg\n0.339159 0.170084 0.864403 Mg\n0.339159 0.669077 0.385597 Mg\n0.339159 0.669077 0.864403 Mg\n0.833420 0.166710 0.381186 Mg\n0.833420 0.166710 0.868814 Mg\n0.831300 0.665651 0.372467 Mg\n0.831300 0.665651 0.877533 Mg\n",
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],
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"formula_full": "Na1 Ce1 Mg14",
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{
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"structure_string": "Ag6 Sb1 As1 S6\n1.0\n4.433956 -5.487638 0.000000\n4.433956 5.487638 0.000000\n-2.357759 0.000000 6.649445\nAg Sb As S\n6 1 1 6\ndirect\n0.978526 0.784142 0.429654 Ag\n0.429654 0.978526 0.784142 Ag\n0.784142 0.429654 0.978526 Ag\n0.932770 0.276712 0.475479 Ag\n0.475479 0.932770 0.276712 Ag\n0.276712 0.475479 0.932770 Ag\n0.523659 0.523659 0.523659 Sb\n0.005212 0.005212 0.005212 As\n0.099667 0.775799 0.781793 S\n0.781793 0.099667 0.775799 S\n0.775799 0.781793 0.099667 S\n0.279024 0.266851 0.610712 S\n0.610712 0.279024 0.266851 S\n0.266851 0.610712 0.279024 S\n",
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{
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"structure_string": "Ba6 Co6 Te2 P4 O28\n1.0\n-8.603815 -0.000387 -0.000532\n-4.301236 7.451013 5.370235\n4.301908 7.450817 -5.369443\nBa Co Te P O\n6 6 2 4 28\ndirect\n0.434287 0.000005 0.000000 Ba\n0.934291 0.500007 0.499996 Ba\n0.782879 0.217147 0.217169 Ba\n0.282860 0.717156 0.717175 Ba\n0.282817 0.282854 0.282810 Ba\n0.782814 0.782831 0.782814 Ba\n0.512271 0.250022 0.750011 Co\n0.868881 0.131187 0.631205 Co\n0.868845 0.368766 0.868805 Co\n0.012285 0.750024 0.250015 Co\n0.368854 0.631205 0.131192 Co\n0.368851 0.868751 0.368817 Co\n0.999957 0.999993 0.999982 Te\n0.499971 0.499998 0.500007 Te\n0.268876 0.064433 0.602142 P\n0.768858 0.564457 0.102142 P\n0.731174 0.935548 0.397871 P\n0.231171 0.435557 0.897867 P\n0.125344 0.208049 0.458630 O\n0.625318 0.708078 0.958634 O\n0.874747 0.791931 0.541380 O\n0.374734 0.291937 0.041371 O\n0.562452 0.652670 0.443012 O\n0.062418 0.152679 0.942982 O\n0.239756 0.664588 0.454838 O\n0.739745 0.164569 0.954829 O\n0.883256 0.997298 0.787559 O\n0.383251 0.497324 0.287569 O\n0.093017 0.002661 0.212425 O\n0.593008 0.502676 0.712439 O\n0.449314 0.335507 0.545142 O\n0.949319 0.835496 0.045134 O\n0.772080 0.347306 0.557015 O\n0.272054 0.847316 0.056954 O\n0.511636 0.969674 0.321967 O\n0.011633 0.469661 0.821926 O\n0.789760 0.918851 0.271009 O\n0.289790 0.418872 0.771020 O\n0.727018 0.083273 0.435563 O\n0.226968 0.583282 0.935563 O\n0.374676 0.916707 0.564444 O\n0.874693 0.416745 0.064428 O\n0.437661 0.081125 0.728985 O\n0.937624 0.581150 0.228996 O\n0.159400 0.030322 0.678093 O\n0.659384 0.530312 0.178070 O\n",
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