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{
"id": "mp-758281",
"created_at": "2022-09-04T14:39:29.752437Z",
"structure_string": "Rb4 B8 P8 H4 O36\n1.0\n12.307468 0.000000 0.000000\n0.000000 6.863573 0.000000\n0.000000 1.184828 8.868598\nRb B P H O\n4 8 8 4 36\ndirect\n0.379546 0.727529 0.810332 Rb\n0.120454 0.727529 0.310332 Rb\n0.879546 0.272471 0.689668 Rb\n0.620454 0.272471 0.189668 Rb\n0.637865 0.931859 0.639584 B\n0.862135 0.931859 0.139584 B\n0.635578 0.616382 0.530820 B\n0.864422 0.616382 0.030820 B\n0.135578 0.383618 0.969180 B\n0.364422 0.383618 0.469180 B\n0.137865 0.068141 0.860416 B\n0.362135 0.068141 0.360416 B\n0.708065 0.872591 0.942525 P\n0.791935 0.872591 0.442525 P\n0.038175 0.710240 0.822847 P\n0.461825 0.710240 0.322847 P\n0.538175 0.289760 0.677153 P\n0.961825 0.289760 0.177153 P\n0.208065 0.127409 0.557475 P\n0.291935 0.127409 0.057475 P\n0.980127 0.777773 0.588558 H\n0.519873 0.777773 0.088558 H\n0.480127 0.222227 0.911442 H\n0.019873 0.222227 0.411442 H\n0.204750 0.990645 0.995487 O\n0.295250 0.990645 0.495487 O\n0.045864 0.928288 0.847509 O\n0.715314 0.937751 0.769537 O\n0.454136 0.928288 0.347509 O\n0.904851 0.895075 0.503115 O\n0.784686 0.937751 0.269537 O\n0.595149 0.895075 0.003115 O\n0.593202 0.742629 0.629888 O\n0.749590 0.655990 0.985119 O\n0.040897 0.688794 0.651716 O\n0.928350 0.623739 0.883297 O\n0.906798 0.742629 0.129888 O\n0.136239 0.595689 0.899943 O\n0.750410 0.655990 0.485119 O\n0.459103 0.688794 0.151716 O\n0.571650 0.623739 0.383297 O\n0.363761 0.595689 0.399943 O\n0.636239 0.404311 0.600057 O\n0.428350 0.376261 0.616703 O\n0.540897 0.311206 0.848284 O\n0.249590 0.344010 0.514881 O\n0.863761 0.404311 0.100057 O\n0.093202 0.257371 0.870112 O\n0.071650 0.376261 0.116703 O\n0.959103 0.311206 0.348284 O\n0.250410 0.344010 0.014881 O\n0.406798 0.257371 0.370112 O\n0.404851 0.104925 0.996885 O\n0.215314 0.062249 0.730463 O\n0.095149 0.104925 0.496885 O\n0.545864 0.071712 0.652491 O\n0.284686 0.062249 0.230463 O\n0.954136 0.071712 0.152491 O\n0.704750 0.009355 0.504513 O\n0.795250 0.009355 0.004513 O\n",
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"formula_full": "Rb4 B8 P8 H4 O36",
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"updated_at": "2021-11-28T01:34:25.871000Z",
"spacegroup": 14
},
{
"id": "mp-865830",
"created_at": "2022-09-04T14:39:29.753642Z",
"structure_string": "Lu2 Cu1 Os1\n1.0\n0.000000 3.356910 3.356910\n3.356910 0.000000 3.356910\n3.356910 3.356910 0.000000\nLu Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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"density": 13.25038136431887,
"density_atomic": 0.05287019378654304,
"volume": 75.65699524668875,
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"formula_full": "Lu2 Cu1 Os1",
"formula_reduced": "Lu2CuOs",
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"energy": -25.8287551,
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{
"id": "mp-28574",
"created_at": "2022-09-04T14:39:29.759434Z",
"structure_string": "K8 Pb8 O16\n1.0\n7.122024 -0.011936 -0.106288\n-3.544186 6.436913 -2.027263\n-0.018902 -0.017902 13.083997\nO K Pb\n16 8 8\ndirect\n0.855146 0.942883 0.342991 O\n0.144854 0.057117 0.657009 O\n0.110849 0.940381 0.138121 O\n0.889151 0.059619 0.861879 O\n0.166719 0.574257 0.143007 O\n0.833281 0.425743 0.856993 O\n0.391727 0.560212 0.361081 O\n0.608273 0.439788 0.638919 O\n0.924323 0.561301 0.354573 O\n0.075677 0.438699 0.645427 O\n0.577700 0.939487 0.144699 O\n0.646742 0.557025 0.155809 O\n0.335056 0.926039 0.356266 O\n0.664944 0.073961 0.643734 O\n0.353258 0.442975 0.844191 O\n0.422300 0.060513 0.855301 O\n0.484405 0.739229 0.734866 K\n0.263943 0.264183 0.008064 K\n0.011886 0.759731 0.765029 K\n0.988114 0.240269 0.234971 K\n0.233541 0.233611 0.491676 K\n0.766459 0.766389 0.508324 K\n0.515595 0.260771 0.265134 K\n0.736057 0.735817 0.991936 K\n0.238402 0.725714 0.465705 Pb\n0.761598 0.274286 0.534295 Pb\n0.736495 0.225785 0.966793 Pb\n0.263505 0.774215 0.033207 Pb\n0.515374 0.753257 0.253319 Pb\n0.484627 0.246743 0.746681 Pb\n0.013021 0.253162 0.754425 Pb\n0.986979 0.746838 0.245575 Pb\n",
"nsites": 32,
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"volume": 598.9886772984639,
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"formula_full": "K8 Pb8 O16",
"formula_reduced": "KPbO2",
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"spacegroup": 2
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{
"id": "mp-1014219",
"created_at": "2022-09-04T14:39:30.230839Z",
"structure_string": "Hf1 Zn1\n1.0\n3.303560 0.000000 0.000000\n0.000000 3.303560 0.000000\n0.000000 0.000000 3.303560\nHf Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n",
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"volume": 36.05343071375802,
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"formula_full": "Hf1 Zn1",
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"formula_anonymous": "AB",
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"total_magnetization": 0.0001191,
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"updated_at": "2021-11-28T01:34:38Z",
"spacegroup": 221
},
{
"id": "mp-33009",
"created_at": "2022-09-04T14:39:29.785993Z",
"structure_string": "Mn4 O8\n1.0\n0.000002 -4.487739 -0.000051\n2.929568 0.000049 4.429457\n-2.926852 0.000051 4.427435\nMn O\n4 8\ndirect\n0.999992 0.499986 0.500040 Mn\n0.500050 0.499956 0.000050 Mn\n0.999966 0.999998 0.999984 Mn\n0.500082 0.000049 0.499944 Mn\n0.184255 0.852140 0.352186 O\n0.184278 0.352085 0.852289 O\n0.684413 0.147889 0.147730 O\n0.684364 0.647896 0.647787 O\n0.315694 0.352091 0.352219 O\n0.315728 0.852089 0.852154 O\n0.815608 0.647884 0.147852 O\n0.815569 0.147938 0.647764 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.961372677295508,
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"volume": 116.38877934736564,
"volume_molar": 5.840913434286808,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:29.210000Z",
"spacegroup": 58
},
{
"id": "mp-758543",
"created_at": "2022-09-04T14:39:29.791679Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.139270 -0.003555 -0.000012\n1.023077 9.500436 0.000009\n-0.000014 0.000007 6.076818\nLi Co P O\n4 4 4 16\ndirect\n0.158834 0.928352 0.639099 Li\n0.341168 0.571651 0.139092 Li\n0.658835 0.428352 0.860901 Li\n0.841168 0.071652 0.360908 Li\n0.296054 0.158262 0.111873 Co\n0.796056 0.658262 0.388128 Co\n0.204001 0.341702 0.611895 Co\n0.703994 0.841700 0.888110 Co\n0.256807 0.637021 0.649293 P\n0.243162 0.862978 0.149275 P\n0.756805 0.137024 0.850705 P\n0.743166 0.362977 0.350726 P\n0.005615 0.745073 0.665161 O\n0.505613 0.245073 0.834838 O\n0.494387 0.754953 0.165122 O\n0.994392 0.254956 0.334878 O\n0.999748 0.778735 0.138677 O\n0.499752 0.278736 0.361325 O\n0.500249 0.721245 0.638720 O\n0.000247 0.221244 0.861278 O\n0.217586 0.553117 0.433673 O\n0.282420 0.946931 0.933709 O\n0.717587 0.053119 0.066327 O\n0.782420 0.446928 0.566290 O\n0.281345 0.524940 0.834497 O\n0.218619 0.975038 0.334538 O\n0.781351 0.024942 0.665500 O\n0.718619 0.475038 0.165462 O\n",
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],
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"density": 3.600514856275889,
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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{
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"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
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{
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{
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"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 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0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 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"formula_full": "Bi60 P4 O100",
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},
{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.987659 0.000000 0.000000\n1.011820 7.710282 0.000000\n1.372682 1.784880 10.971726\nLi Mn Co O\n8 2 4 14\ndirect\n0.777404 0.361892 0.063396 Li\n0.921648 0.785255 0.358083 Li\n0.067007 0.214549 0.652518 Li\n0.242035 0.637844 0.923130 Li\n0.364580 0.070773 0.215503 Li\n0.497991 0.499993 0.503687 Li\n0.627517 0.941130 0.783628 Li\n0.454148 0.277479 0.850660 Li\n0.991109 0.008874 0.995551 Mn\n0.151909 0.428128 0.283560 Mn\n0.276426 0.852869 0.574383 Co\n0.550887 0.718358 0.143239 Co\n0.721237 0.139206 0.433300 Co\n0.867275 0.561560 0.719469 Co\n0.421457 0.157207 0.030904 O\n0.510566 0.608216 0.311335 O\n0.623845 0.031165 0.600692 O\n0.823213 0.484084 0.876161 O\n0.928209 0.886090 0.169994 O\n0.133112 0.315539 0.454695 O\n0.240853 0.743856 0.739161 O\n0.197144 0.543940 0.110388 O\n0.294798 0.962791 0.407824 O\n0.497977 0.408957 0.680421 O\n0.561506 0.840456 0.976787 O\n0.793794 0.246957 0.257087 O\n0.923245 0.676875 0.551193 O\n0.039108 0.095957 0.833252 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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},
{
"id": "mp-1222067",
"created_at": "2022-09-04T14:39:29.819948Z",
"structure_string": "Mn4 Cr1 Co10 Ge5\n1.0\n16.475413 -2.033109 0.000000\n16.475413 2.033109 0.000000\n16.224522 0.000000 3.512499\nMn Cr Co Ge\n4 1 10 5\ndirect\n0.599823 0.599823 0.599823 Mn\n0.199948 0.199948 0.199948 Mn\n0.800052 0.800052 0.800052 Mn\n0.400177 0.400177 0.400177 Mn\n0.000000 0.000000 0.000000 Cr\n0.050095 0.050095 0.050095 Co\n0.850053 0.850053 0.850053 Co\n0.450064 0.450064 0.450064 Co\n0.650297 0.650297 0.650297 Co\n0.250020 0.250020 0.250020 Co\n0.349703 0.349703 0.349703 Co\n0.149947 0.149947 0.149947 Co\n0.749980 0.749980 0.749980 Co\n0.949905 0.949905 0.949905 Co\n0.549936 0.549936 0.549936 Co\n0.699753 0.699753 0.699753 Ge\n0.500000 0.500000 0.500000 Ge\n0.100083 0.100083 0.100083 Ge\n0.300247 0.300247 0.300247 Ge\n0.899917 0.899917 0.899917 Ge\n",
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],
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"density": 8.639463137973326,
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"volume": 235.31151391172355,
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"formula_full": "Mn4 Cr1 Co10 Ge5",
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"formula_anonymous": "AB4C5D10",
"energy": -145.20901174,
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"updated_at": "2021-11-28T01:34:23.699000Z",
"spacegroup": 166
},
{
"id": "mp-616672",
"created_at": "2022-09-04T14:39:29.821204Z",
"structure_string": "Ga4 Fe4 S10\n1.0\n1.804822 -3.126044 0.000000\n1.804822 3.126044 0.000000\n0.000000 0.000000 29.948955\nGa Fe S\n4 4 10\ndirect\n0.333333 0.666667 0.913455 Ga\n0.666667 0.333333 0.086545 Ga\n0.666667 0.333333 0.413455 Ga\n0.333333 0.666667 0.586545 Ga\n0.000000 0.000000 0.702620 Fe\n0.000000 0.000000 0.202620 Fe\n0.000000 0.000000 0.797380 Fe\n0.000000 0.000000 0.297380 Fe\n0.666667 0.333333 0.338915 S\n0.666667 0.333333 0.948653 S\n0.333333 0.666667 0.661085 S\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.551347 S\n0.333333 0.666667 0.051347 S\n0.666667 0.333333 0.161085 S\n0.333333 0.666667 0.448653 S\n0.333333 0.666667 0.838915 S\n0.666667 0.333333 0.750000 S\n",
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],
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"density": 4.043585575924264,
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"volume": 337.9411920699263,
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"formula_full": "Ga4 Fe4 S10",
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"updated_at": "2021-11-28T01:34:31.316000Z",
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}
]
}