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{
"id": "mp-1173723",
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"structure_string": "Na3 La5 Cl18\n1.0\n3.802470 -6.586072 0.000000\n3.802470 6.586072 0.000000\n0.000000 0.000000 13.240438\nNa La Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.370115 Na\n0.666667 0.333333 0.629885 Na\n0.000000 0.000000 0.834750 La\n0.000000 0.000000 0.165250 La\n0.333333 0.666667 0.332773 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.667227 La\n0.971908 0.246544 0.000000 Cl\n0.975539 0.255408 0.325954 Cl\n0.975539 0.255408 0.674046 Cl\n0.753456 0.725365 0.000000 Cl\n0.744592 0.720131 0.325954 Cl\n0.744592 0.720131 0.674046 Cl\n0.058828 0.639379 0.835772 Cl\n0.058828 0.639379 0.164228 Cl\n0.048193 0.621842 0.500000 Cl\n0.274635 0.028092 0.000000 Cl\n0.279869 0.024461 0.325954 Cl\n0.279869 0.024461 0.674046 Cl\n0.580551 0.941172 0.835772 Cl\n0.580551 0.941172 0.164228 Cl\n0.573649 0.951807 0.500000 Cl\n0.360621 0.419449 0.835772 Cl\n0.360621 0.419449 0.164228 Cl\n0.378158 0.426351 0.500000 Cl\n",
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{
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{
"id": "mp-1201988",
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"structure_string": "Mg2 Tl4 H24 S4 O28\n1.0\n12.607259 0.000000 0.000000\n0.000000 6.275988 0.000000\n0.000000 2.614145 8.976073\nMg Tl H S O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.144957 0.650080 0.625282 Tl\n0.644957 0.349920 0.874718 Tl\n0.855043 0.349920 0.374718 Tl\n0.355043 0.650080 0.125282 Tl\n0.405607 0.684948 0.712758 H\n0.905607 0.315052 0.787242 H\n0.594393 0.315052 0.287242 H\n0.094393 0.684948 0.212758 H\n0.372096 0.918968 0.739411 H\n0.872096 0.081032 0.760589 H\n0.627904 0.081032 0.260589 H\n0.127904 0.918968 0.239411 H\n0.403408 0.061914 0.232360 H\n0.903408 0.938086 0.267640 H\n0.596592 0.938086 0.767640 H\n0.096592 0.061914 0.732360 H\n0.314676 0.004269 0.358420 H\n0.814676 0.995731 0.141580 H\n0.685324 0.995731 0.641580 H\n0.185324 0.004269 0.858420 H\n0.556651 0.653505 0.407491 H\n0.056651 0.346495 0.092509 H\n0.443349 0.346495 0.592509 H\n0.943349 0.653505 0.907491 H\n0.641528 0.669500 0.528560 H\n0.141528 0.330500 0.971440 H\n0.358472 0.330500 0.471440 H\n0.858472 0.669500 0.028560 H\n0.361455 0.264183 0.905630 S\n0.861455 0.735817 0.594370 S\n0.638545 0.735817 0.094370 S\n0.138545 0.264183 0.405630 S\n0.268618 0.407463 0.916109 O\n0.768618 0.592537 0.583891 O\n0.731382 0.592537 0.083891 O\n0.231382 0.407463 0.416109 O\n0.424971 0.213833 0.045361 O\n0.924971 0.786167 0.454639 O\n0.575029 0.786167 0.954638 O\n0.075029 0.213833 0.545362 O\n0.430463 0.388902 0.778400 O\n0.930463 0.611098 0.721600 O\n0.569537 0.611098 0.221600 O\n0.069537 0.388902 0.278400 O\n0.322908 0.052950 0.877208 O\n0.822908 0.947050 0.622792 O\n0.677092 0.947050 0.122792 O\n0.177092 0.052950 0.377209 O\n0.390422 0.843005 0.662724 O\n0.890422 0.156995 0.837276 O\n0.609578 0.156995 0.337276 O\n0.109578 0.843005 0.162724 O\n0.389661 0.974648 0.336884 O\n0.889661 0.025352 0.163116 O\n0.610339 0.025352 0.663116 O\n0.110339 0.974648 0.836884 O\n0.565639 0.697614 0.500234 O\n0.065639 0.302386 0.999766 O\n0.434361 0.302386 0.499766 O\n0.934361 0.697614 0.000234 O\n",
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"formula_full": "Mg2 Tl4 H24 S4 O28",
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"spacegroup": 14
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{
"id": "mp-1032131",
"created_at": "2022-09-04T14:40:59.491712Z",
"structure_string": "Mg6 Cd1 Fe1 O8\n1.0\n8.749208 0.000000 0.000000\n0.000000 4.363096 0.000000\n0.000000 0.000000 4.363096\nMg Cd Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257457 0.000000 0.500000 Mg\n0.742543 0.000000 0.500000 Mg\n0.257457 0.500000 0.000000 Mg\n0.742543 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Fe\n0.256187 0.000000 0.000000 O\n0.743813 0.000000 0.000000 O\n0.266488 0.500000 0.500000 O\n0.733512 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 166.55523167812945,
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"formula_full": "Mg6 Cd1 Fe1 O8",
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{
"id": "mp-1228145",
"created_at": "2022-09-04T14:40:59.491419Z",
"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n-3.002960 -5.201172 0.000188\n-6.005921 0.000000 0.000000\n0.000000 0.000552 -14.911657\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333354 0.333323 0.602963 Ba\n0.666674 0.666663 0.403941 Ba\n0.666663 0.666668 0.100701 Ba\n0.333329 0.333336 0.901731 Ba\n0.999999 0.000000 0.750320 Ba\n0.000011 0.999995 0.248039 Ba\n0.000015 0.999993 0.501531 Ca\n0.999991 0.000005 0.000103 Ca\n0.333344 0.333328 0.345290 Ta\n0.666679 0.666660 0.657941 Ru\n0.666640 0.666680 0.843529 Ru\n0.333363 0.333319 0.156030 Ru\n0.173547 0.652928 0.408871 O\n0.652951 0.173525 0.408868 O\n0.173547 0.173525 0.408871 O\n0.822716 0.354543 0.590244 O\n0.354549 0.822726 0.590241 O\n0.822716 0.822741 0.590244 O\n0.823295 0.353364 0.909897 O\n0.353362 0.823319 0.909890 O\n0.823295 0.823341 0.909897 O\n0.177099 0.645778 0.088740 O\n0.645809 0.177095 0.088769 O\n0.177099 0.177124 0.088740 O\n0.516657 0.966681 0.750048 O\n0.966668 0.516666 0.750051 O\n0.516657 0.516662 0.750048 O\n0.483453 0.033081 0.248154 O\n0.033067 0.483467 0.248154 O\n0.483453 0.483466 0.248154 O\n",
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{
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"structure_string": "Rb4 Eu4 Si4 S16\n1.0\n6.491549 0.000000 0.000000\n0.000000 6.670607 0.000000\n0.000000 0.000000 17.243307\nRb Eu Si S\n4 4 4 16\ndirect\n0.015051 0.995330 0.967112 Rb\n0.515051 0.504670 0.032888 Rb\n0.484949 0.004670 0.467112 Rb\n0.984949 0.495330 0.532888 Rb\n0.708753 0.519971 0.773880 Eu\n0.791247 0.480029 0.273880 Eu\n0.291247 0.019971 0.726120 Eu\n0.208753 0.980029 0.226120 Eu\n0.789811 0.987933 0.662643 Si\n0.710189 0.012067 0.162643 Si\n0.210189 0.487933 0.837357 Si\n0.289811 0.512067 0.337357 Si\n0.924444 0.246447 0.140507 S\n0.605667 0.248375 0.647228 S\n0.545957 0.508944 0.411544 S\n0.382587 0.555870 0.220547 S\n0.894333 0.751625 0.147228 S\n0.424444 0.253553 0.859493 S\n0.117413 0.444130 0.720547 S\n0.394333 0.748375 0.852772 S\n0.075556 0.746447 0.359493 S\n0.882587 0.944130 0.779453 S\n0.954043 0.491056 0.911544 S\n0.617413 0.055870 0.279453 S\n0.575556 0.753553 0.640507 S\n0.105667 0.251625 0.352772 S\n0.454043 0.008944 0.088456 S\n0.045957 0.991056 0.588456 S\n",
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{
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"structure_string": "La2 Mn17 C2\n1.0\n-4.396183 2.495402 4.135920\n0.000000 -4.994848 4.138379\n4.396183 2.495402 4.135920\nLa Mn C\n2 17 2\ndirect\n0.638615 0.660729 0.638615 La\n0.361385 0.339271 0.361385 La\n0.906513 0.905678 0.906513 Mn\n0.093487 0.094322 0.093487 Mn\n0.735839 0.000000 0.264161 Mn\n0.992150 0.281310 0.718285 Mn\n0.281715 0.718690 0.007850 Mn\n0.007850 0.718690 0.281715 Mn\n0.718285 0.281310 0.992150 Mn\n0.264161 0.000000 0.735839 Mn\n0.334091 0.336437 0.872138 Mn\n0.341320 0.870866 0.341320 Mn\n0.872138 0.336437 0.334091 Mn\n0.665909 0.663563 0.127862 Mn\n0.658680 0.129134 0.658680 Mn\n0.127862 0.663563 0.665909 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "La2 Mn17 C2",
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{
"id": "mp-754078",
"created_at": "2022-09-04T14:40:59.582289Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n3.850457 3.456966 0.000000\n-3.850457 3.456966 0.000000\n0.000000 0.195078 6.947934\nLi Fe P O\n1 2 2 8\ndirect\n0.501046 0.498954 0.000000 Li\n0.992970 0.007030 0.000000 Fe\n0.516333 0.483667 0.500000 Fe\n0.491552 0.994226 0.247280 P\n0.005774 0.508448 0.752720 P\n0.561275 0.293312 0.244747 O\n0.132115 0.434026 0.565487 O\n0.638715 0.883552 0.069143 O\n0.195821 0.924711 0.208661 O\n0.075289 0.804179 0.791339 O\n0.116448 0.361285 0.930857 O\n0.565974 0.867885 0.434513 O\n0.706688 0.438725 0.755253 O\n",
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"volume": 184.96649454072872,
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"formula_full": "Li1 Fe2 P2 O8",
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{
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"structure_string": "Sn4 H4 C8 O12\n1.0\n3.980449 6.516635 0.000000\n-3.980449 6.516635 0.000000\n0.000000 4.498954 7.168008\nSn H C O\n4 4 8 12\ndirect\n0.196153 0.196153 0.154799 Sn\n0.803847 0.803847 0.845201 Sn\n0.290049 0.709951 0.000000 Sn\n0.709951 0.290049 0.000000 Sn\n0.010965 0.218567 0.539549 H\n0.218567 0.010965 0.539549 H\n0.989035 0.781433 0.460451 H\n0.781433 0.989035 0.460451 H\n0.775729 0.591694 0.321850 C\n0.591694 0.775729 0.321850 C\n0.224271 0.408306 0.678150 C\n0.408306 0.224271 0.678150 C\n0.710104 0.524931 0.527321 C\n0.524931 0.710104 0.527321 C\n0.289896 0.475069 0.472679 C\n0.475069 0.289896 0.472679 C\n0.925989 0.526558 0.192312 O\n0.526558 0.925989 0.192312 O\n0.074011 0.473442 0.807688 O\n0.473442 0.074011 0.807688 O\n0.784685 0.369328 0.648861 O\n0.369328 0.784685 0.648861 O\n0.215315 0.630672 0.351139 O\n0.630672 0.215315 0.351139 O\n0.150649 0.150649 0.461518 O\n0.849351 0.849351 0.538482 O\n0.383497 0.383497 0.047266 O\n0.616503 0.616503 0.952734 O\n",
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